Standard Compound Records

Database Entry: cq_10586

2D-Structure

3D-Structure

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Basic Information

Name:2-Octenoic acid
Synonyms:2-octenoic acid;(2e)-2-octenoic acid;1470-50-4;oct-2-enoic acid;(E)-Oct- 2-enoic acid;trans-2-Octenoic acid;(2E)-2-Octenoic acid;(E)-oct-2-enoic acid;HMDB00392;
Molecular Weight:142.19556
Formula:C8H14O2
CAS:1470-50-4
Isomeric SMILES:CCCCC\C=C\C(=O)O
Canonical SMILES:CCCCCC=CC(=O)O
InChI:InChI=1/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/b7-6+
Experimental Water Solubility:
Predicted Water Solubility:0.73 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):3.01 [Predicted by ALOGPS]; 2.907 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:278894
PubChem CID:5282714
ChemIDplus:
CHEBI:
HMDB:|HMDB00392|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|2_octenoic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00634 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00392||

HMDB_EXPERIMENTAL_HSQC: HMDB00392||

HMDB_PREDICTED_HNMR: HMDB00392 ||

HMDB_PREDICTED_CNMR: HMDB00392 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O161018,199N_AN_AN_AN_A
2O15918109N_AN_AN_AN_A
3C2241823,22,13,143331.9N_AN_AN_A
4C2231724,21,11,124429.3N_AN_AN_A
5C2221624,20,9,102222.8N_AN_AN_A
6C2211523,19,7,85533.1N_AN_AN_A
7C1201422,4,5,61114.1N_AN_AN_A
8C4181216,15,1788170.5N_AN_AN_A
9C3191321,17,366152.5N_AN_AN_A
10C3171118,19,277120.5N_AN_AN_A
11H1116N_AN_A12.55N_AN_AN_A
12H13824N_AN_A1.29N_AN_AN_A
13H14824N_AN_A1.29N_AN_AN_A
14H11723N_AN_A1.33N_AN_AN_A
15H12723N_AN_A1.33N_AN_AN_A
16H9622N_AN_A1.33N_AN_AN_A
17H10622N_AN_A1.33N_AN_AN_A
18H7521N_AN_A1.96N_AN_AN_A
19H8521N_AN_A1.96N_AN_AN_A
20H4420N_AN_A0.96N_AN_AN_A
21H5420N_AN_A0.96N_AN_AN_A
22H6420N_AN_A0.96N_AN_AN_A
23H3319N_AN_A7.11N_AN_AN_A
24H2217N_AN_A6.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:142.099379694
C13N14 Mass data:150.126218396
C12N15 Mass data:142.099379694
C13N15 Mass data:150.126218396

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 6 H7
Isomer:
Salt:
Data Source:hmdb
Similar Structure:|cq_10922||cq_10827|
Comments: