Standard Compound Records

Database Entry: cq_01636

2D-Structure

3D-Structure

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Basic Information

Name:Dodecanedioic acid
Synonyms:Dodecanedioic acid;1,10-Decanedicarboxylic acid;1,10-Dicarboxydecane;1,12-Dodecanedioic acid;142610-44-4;31352-39-3;693-23-2;91485-80-2;DODECANEDIOIC ACID;Decamethylenedicarboxylic acid;EINECS 211-746-3;HSDB 5745;NSC 400242;dodecanedioic acid;HMDB00623;;1,10-Decanedicarboxylate;1,12-Dodecanedioate;Corfree M 2;Decamethylenedicarboxylate;Dodecanedioate;SL-AH;n-Dodecane-a,w-dioate;n-Dodecane-a,w-dioic acid;n-Dodecanedioate;n-Dodecanedioic acid
Molecular Weight:230.30068
Formula:C12H22O4
CAS:142610-44-4;31352-39-3;693-23-2;91485-80-2
Isomeric SMILES:C(CCCCCC(=O)O)CCCCC(=O)O
Canonical SMILES:C(CCCCCC(=O)O)CCCCC(=O)O
InChI:InChI=1/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)
Experimental Water Solubility:0.04 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:0.276 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):2.86 [Predicted by ALOGPS]; 3.4 [Predicted by PubChem via XLOGP]; 3.17 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C02678
PubChem SID:156075
PubChem CID:12736
ChemIDplus:000693232
CHEBI:
HMDB:|HMDB00623|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

HMDB_EXPERIMENTAL_HNMR: HMDB00623||

HMDB_PREDICTED_HNMR: HMDB00623 ||

HMDB_PREDICTED_CNMR: HMDB00623 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C427929,25,231111177.5N_AN_AN_A
2C2291027,31,3,49936.1N_AN_AN_A
3O25827,11313N_AN_AN_AN_A
4O237271413N_AN_AN_AN_A
5C2311129,33,7,87724.7N_AN_AN_A
6C2331231,35,11,125529.0N_AN_AN_A
7C2351333,37,15,163329.3N_AN_AN_A
8C2371435,38,19,201129.6N_AN_AN_A
9C2381437,36,21,222129.6N_AN_AN_A
10C2361338,34,17,184329.3N_AN_AN_A
11C2341236,32,13,146529.0N_AN_AN_A
12C2321134,30,9,108724.7N_AN_AN_A
13C2301032,28,5,610936.1N_AN_AN_A
14C428930,26,241211177.5N_AN_AN_A
15O26828,21513N_AN_AN_AN_A
16O247281613N_AN_AN_AN_A
17H3229N_AN_A2.23N_AN_AN_A
18H4229N_AN_A2.23N_AN_AN_A
19H7331N_AN_A1.56N_AN_AN_A
20H8331N_AN_A1.56N_AN_AN_A
21H11433N_AN_A1.29N_AN_AN_A
22H12433N_AN_A1.29N_AN_AN_A
23H15535N_AN_A1.29N_AN_AN_A
24H16535N_AN_A1.29N_AN_AN_A
25H19637N_AN_A1.3N_AN_AN_A
26H20637N_AN_A1.3N_AN_AN_A
27H21638N_AN_A1.3N_AN_AN_A
28H22638N_AN_A1.3N_AN_AN_A
29H17536N_AN_A1.29N_AN_AN_A
30H18536N_AN_A1.29N_AN_AN_A
31H13434N_AN_A1.29N_AN_AN_A
32H14434N_AN_A1.29N_AN_AN_A
33H9332N_AN_A1.56N_AN_AN_A
34H10332N_AN_A1.56N_AN_AN_A
35H5230N_AN_A2.23N_AN_AN_A
36H6230N_AN_A2.23N_AN_AN_A
37H1125N_AN_A12.35N_AN_AN_A
38H2126N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00623||

C12N14 Mass data:230.151809195
C13N14 Mass data:242.192067248
C12N15 Mass data:230.151809195
C13N15 Mass data:242.192067248

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 3 D2
Isomer:
Salt:
Data Source:kegg;hmdb
Similar Structure:
Comments: