Standard Compound Records

Database Entry: cq_10830

2D-Structure

3D-Structure

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Basic Information

Name:Undecanedioic acid
Synonyms:1,9-Nonanedicarboxylic acid;Hendecanedioic acid;Undecanedionic acid;1,11-Undecanedioic acid;EINECS 217-440-6;undecanedioic acid;NISTC1852046;HMDB00888;;1,11-Undecanedioate;1,9-Nonanedicarboxylate;Hendecanedioate;Undecanedioate;Undecanedionate
Molecular Weight:216.2741
Formula:C11H20O4
CAS:1852-04-6
Isomeric SMILES:C(CCCCC(=O)O)CCCCC(=O)O
Canonical SMILES:C(CCCCC(=O)O)CCCCC(=O)O
InChI:InChI=1/C11H20O4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h1-9H2,(H,12,13)(H,14,15)
Experimental Water Solubility:5.1 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]; 15 mg/mL [HMP experimental]
Predicted Water Solubility:0.439 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):2.41 [Predicted by ALOGPS]; 2.9 [Predicted by PubChem via XLOGP]; 2.68 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:24171
PubChem CID:15816
ChemIDplus:
CHEBI:
HMDB:|HMDB00888|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

HMDB_EXPERIMENTAL_HNMR: HMDB00888||

HMDB_EXPERIMENTAL_HSQC: HMDB00888||

HMDB_PREDICTED_HNMR: HMDB00888 ||

HMDB_PREDICTED_CNMR: HMDB00888 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O23825,11212N_AN_AN_AN_A
2O24826,21412N_AN_AN_AN_A
3O217251312N_AN_AN_AN_A
4O227261512N_AN_AN_AN_A
5C2351433,34,19,201129.6N_AN_AN_A
6C2331335,31,15,162229.3N_AN_AN_A
7C2341335,32,17,183229.3N_AN_AN_A
8C2311233,29,11,124429.0N_AN_AN_A
9C2321234,30,13,145429.0N_AN_AN_A
10C2301132,28,9,107624.7N_AN_AN_A
11C2291131,27,7,86624.7N_AN_AN_A
12C2281030,26,5,69836.1N_AN_AN_A
13C2271029,25,3,48836.1N_AN_AN_A
14C426924,22,281110177.5N_AN_AN_A
15C425923,21,271010177.5N_AN_AN_A
16H1123N_AN_A12.35N_AN_AN_A
17H2124N_AN_A12.35N_AN_AN_A
18H19635N_AN_A1.29N_AN_AN_A
19H20635N_AN_A1.29N_AN_AN_A
20H15533N_AN_A1.29N_AN_AN_A
21H16533N_AN_A1.29N_AN_AN_A
22H17534N_AN_A1.29N_AN_AN_A
23H18534N_AN_A1.29N_AN_AN_A
24H13432N_AN_A1.29N_AN_AN_A
25H14432N_AN_A1.29N_AN_AN_A
26H11431N_AN_A1.29N_AN_AN_A
27H12431N_AN_A1.29N_AN_AN_A
28H9330N_AN_A1.56N_AN_AN_A
29H10330N_AN_A1.56N_AN_AN_A
30H7329N_AN_A1.56N_AN_AN_A
31H8329N_AN_A1.56N_AN_AN_A
32H5228N_AN_A2.23N_AN_AN_A
33H6228N_AN_A2.23N_AN_AN_A
34H3227N_AN_A2.23N_AN_AN_A
35H4227N_AN_A2.23N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00888||

C12N14 Mass data:216.13615913
C13N14 Mass data:227.173062346
C12N15 Mass data:216.13615913
C13N15 Mass data:227.173062346

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 7 B4
Isomer:
Salt:
Data Source:hmdb
Similar Structure:
Comments: