Standard Compound Records

Database Entry: cq_17372

2D-Structure

3D-Structure

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Basic Information

Name:Tetradecanedioic acid
Synonyms:Tetradecanedioic acid;1,12-Dodecanedicarboxylate;1,12-Dodecanedicarboxylic acid;1,14-Tetradecanedioate;1,14-Tetradecanedioic acid;AIDS-002607;AIDS002607;DCA 14;Dodecamethylenedicarboxylate;Dodecamethylenedicarboxylic acid;Tetradecane-1,14-dioate;Tetradecane-1,14-dioic acid;Tetradecanedicarboxylate;Tetradecanedicarboxylic acid;Tetradecanedioate
Molecular Weight:258.35384
Formula:C14H26O4
CAS:821-38-5
Isomeric SMILES:[H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)O[H]
Canonical SMILES:
InChI:InChI=1/C14H26O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H2,(H,15,16)(H,17,18)
Experimental Water Solubility:0.2 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:0.0356 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):3.63 [Predicted by ALOGPS]; 4.6 [Predicted by PubChem via XLOGP]; 4.16 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:
PubChem CID:13185
ChemIDplus:
CHEBI:
HMDB:|HMDB00872|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

HMDB_EXPERIMENTAL_HNMR: HMDB00872||

HMDB_PREDICTED_HNMR: HMDB00872 ||

HMDB_PREDICTED_CNMR: HMDB00872 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2441643,42,25,261129.6N_AN_AN_A
2C2431644,41,23,242129.6N_AN_AN_A
3C2411543,39,19,204329.6N_AN_AN_A
4C2391441,37,15,166529.3N_AN_AN_A
5C2371339,35,11,128729.0N_AN_AN_A
6C2351237,33,7,810924.7N_AN_AN_A
7C2331135,31,3,4121136.1N_AN_AN_A
8C4311033,27,291413177.5N_AN_AN_A
9O278311715N_AN_AN_AN_A
10O29931,11815N_AN_AN_AN_A
11C2421544,40,21,223329.6N_AN_AN_A
12C2401442,38,17,185529.3N_AN_AN_A
13C2381340,36,13,147729.0N_AN_AN_A
14C2361238,34,9,109924.7N_AN_AN_A
15C2341136,32,5,6111136.1N_AN_AN_A
16C4321034,28,301313177.5N_AN_AN_A
17O288321515N_AN_AN_AN_A
18O30932,21615N_AN_AN_AN_A
19H25744N_AN_A1.26N_AN_AN_A
20H26744N_AN_A1.26N_AN_AN_A
21H23743N_AN_A1.26N_AN_AN_A
22H24743N_AN_A1.26N_AN_AN_A
23H19641N_AN_A1.3N_AN_AN_A
24H20641N_AN_A1.3N_AN_AN_A
25H15539N_AN_A1.29N_AN_AN_A
26H16539N_AN_A1.29N_AN_AN_A
27H11437N_AN_A1.29N_AN_AN_A
28H12437N_AN_A1.29N_AN_AN_A
29H7335N_AN_A1.56N_AN_AN_A
30H8335N_AN_A1.56N_AN_AN_A
31H3233N_AN_A2.23N_AN_AN_A
32H4233N_AN_A2.23N_AN_AN_A
33H1129N_AN_A12.35N_AN_AN_A
34H21642N_AN_A1.3N_AN_AN_A
35H22642N_AN_A1.3N_AN_AN_A
36H17540N_AN_A1.29N_AN_AN_A
37H18540N_AN_A1.29N_AN_AN_A
38H13438N_AN_A1.29N_AN_AN_A
39H14438N_AN_A1.29N_AN_AN_A
40H9336N_AN_A1.56N_AN_AN_A
41H10336N_AN_A1.56N_AN_AN_A
42H5234N_AN_A2.23N_AN_AN_A
43H6234N_AN_A2.23N_AN_AN_A
44H2130N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00872||

C12N14 Mass data:258.183109323
C13N14 Mass data:272.230077052
C12N15 Mass data:258.183109323
C13N15 Mass data:272.230077052

Miscellanea

Order_Status:DONE
Organism:hsa
Location:
Isomer:
Salt:
Data Source:hmdb
Similar Structure:
Comments: