Standard Compound Records

Database Entry: cq_10669

2D-Structure

3D-Structure

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Basic Information

Name:5-Dodecenoic acid
Synonyms:5-Dodecenoic acid, (Z)-;cis-5-Dodecenoic acid;5-Dodecenoic acid, (5Z)-;2430-94-6;dodec-5-enoic acid;HMDB00529;
Molecular Weight:198.30188
Formula:C12H22O2
CAS:2430-94-6
Isomeric SMILES:CCCCCCC=CCCCC(=O)O
Canonical SMILES:CCCCCCC=CCCCC(=O)O
InChI:InChI=1/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h7-8H,2-6,9-11H2,1H3,(H,13,14)/b8-7+
Experimental Water Solubility:
Predicted Water Solubility:0.014 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):4.76 [Predicted by ALOGPS]; 4.778 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:728544
PubChem CID:151007
ChemIDplus:002430946
CHEBI:
HMDB:|HMDB00529|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|cis_5_dodecenoic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00588 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00529||

HMDB_PREDICTED_HNMR: HMDB00529 ||

HMDB_PREDICTED_CNMR: HMDB00529 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O241427,11313N_AN_AN_AN_A
2O2313271413N_AN_AN_AN_A
3C2362635,34,21,224429.4N_AN_AN_A
4C2352536,33,19,203331.9N_AN_AN_A
5C2342436,30,17,185529.9N_AN_AN_A
6C2322231,29,13,14101024.6N_AN_AN_A
7C2332335,28,15,162222.7N_AN_AN_A
8C2312132,27,11,12111136.2N_AN_AN_A
9C2302034,26,9,106633.7N_AN_AN_A
10C2291932,25,7,89933.1N_AN_AN_A
11C1281833,4,5,61114.1N_AN_AN_A
12C4271724,23,311212177.5N_AN_AN_A
13C3261630,25,377130.5N_AN_AN_A
14C3251529,26,288128.0N_AN_AN_A
15H1124N_AN_A12.35N_AN_AN_A
16H211236N_AN_A1.29N_AN_AN_A
17H221236N_AN_A1.29N_AN_AN_A
18H191135N_AN_A1.29N_AN_AN_A
19H201135N_AN_A1.29N_AN_AN_A
20H171034N_AN_A1.33N_AN_AN_A
21H181034N_AN_A1.33N_AN_AN_A
22H13832N_AN_A1.6N_AN_AN_A
23H14832N_AN_A1.6N_AN_AN_A
24H15933N_AN_A1.33N_AN_AN_A
25H16933N_AN_A1.33N_AN_AN_A
26H11731N_AN_A2.23N_AN_AN_A
27H12731N_AN_A2.23N_AN_AN_A
28H9630N_AN_A1.96N_AN_AN_A
29H10630N_AN_A1.96N_AN_AN_A
30H7529N_AN_A1.96N_AN_AN_A
31H8529N_AN_A1.96N_AN_AN_A
32H4428N_AN_A0.96N_AN_AN_A
33H5428N_AN_A0.96N_AN_AN_A
34H6428N_AN_A0.96N_AN_AN_A
35H3326N_AN_A5.48N_AN_AN_A
36H2225N_AN_A5.48N_AN_AN_A

Mass Spectra related

C12N14 Mass data:198.16197995
C13N14 Mass data:210.202238004
C12N15 Mass data:198.16197995
C13N15 Mass data:210.202238004

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 6 I5
Isomer:
Salt:
Data Source:hmdb
Similar Structure:
Comments: