Standard Compound Records

Database Entry: cq_10848

2D-Structure

3D-Structure

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Basic Information

Name:Undecanoic acid
Synonyms:Undecylic acid;Hendecanoic acid;n-Undecoic acid;n-Undecylic acid;n-Undecanoic acid;1-Decanecarboxylic acid;undecanoic acid;NISTC112378;HMDB00947;;1-Decanecarboxylate;Hendecanoate;Undecanoate;Undecylate;n-Undecanoate;n-Undecoate;n-Undecylate
Molecular Weight:186.29118
Formula:C11H22O2
CAS:112-37-8
Isomeric SMILES:CCCCCCCCCCC(=O)O
Canonical SMILES:CCCCCCCCCCC(=O)O
InChI:InChI=1/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)
Experimental Water Solubility:0.0522 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:0.0224 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):4.42 [SANGSTER (1993)]
Predicted LogP(octanol-water):4.49 [Predicted by ALOGPS]; 4.7 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:17735
PubChem CID:8180
ChemIDplus:
CHEBI:32368
HMDB:|HMDB00947|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|undecanoic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00586 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00947||

HMDB_EXPERIMENTAL_HSQC: HMDB00947||

HMDB_PREDICTED_HNMR: HMDB00947 ||

HMDB_PREDICTED_CNMR: HMDB00947 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O241325,11212N_AN_AN_AN_A
2O2312251312N_AN_AN_AN_A
3C2352434,33,21,226629.6N_AN_AN_A
4C2342335,32,19,205529.6N_AN_AN_A
5C2332235,31,17,187729.3N_AN_AN_A
6C2322134,30,15,164429.3N_AN_AN_A
7C2312033,29,13,148829.0N_AN_AN_A
8C2301932,28,11,123331.8N_AN_AN_A
9C2291831,27,9,109924.7N_AN_AN_A
10C2281730,26,7,82222.7N_AN_AN_A
11C2271629,25,5,6101036.1N_AN_AN_A
12C1261528,2,3,41114.1N_AN_AN_A
13C4251424,23,271111177.5N_AN_AN_A
14H1124N_AN_A12.35N_AN_AN_A
15H211135N_AN_A1.3N_AN_AN_A
16H221135N_AN_A1.3N_AN_AN_A
17H191034N_AN_A1.29N_AN_AN_A
18H201034N_AN_A1.29N_AN_AN_A
19H17933N_AN_A1.29N_AN_AN_A
20H18933N_AN_A1.29N_AN_AN_A
21H15832N_AN_A1.29N_AN_AN_A
22H16832N_AN_A1.29N_AN_AN_A
23H13731N_AN_A1.29N_AN_AN_A
24H14731N_AN_A1.29N_AN_AN_A
25H11630N_AN_A1.26N_AN_AN_A
26H12630N_AN_A1.26N_AN_AN_A
27H9529N_AN_A1.56N_AN_AN_A
28H10529N_AN_A1.56N_AN_AN_A
29H7428N_AN_A1.26N_AN_AN_A
30H8428N_AN_A1.26N_AN_AN_A
31H5327N_AN_A2.23N_AN_AN_A
32H6327N_AN_A2.23N_AN_AN_A
33H2226N_AN_A0.86N_AN_AN_A
34H3226N_AN_A0.86N_AN_AN_A
35H4226N_AN_A0.86N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00947||

C12N14 Mass data:186.16197995
C13N14 Mass data:197.198883166
C12N15 Mass data:186.16197995
C13N15 Mass data:197.198883166

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 7 C7
Isomer:
Salt:
Data Source:hmdb
Similar Structure:
Comments: