3-heptadeca-2,8,11,14-tetraenyloxirane-2-carboxylic acid

C20H30O3 — CID 123415441

IUPAC3-heptadeca-2,8,11,14-tetraenyloxirane-2-carboxylic acid
SMILESCCC=CCC=CCC=CCCCCC=CCC1OC1C(=O)O
InChIInChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(23-18)20(21)22/h3-4,6-7,9-10,15-16,18-19H,2,5,8,11-14,17H2,1H3,(H,21,22)
InChIKeyOAHQKTAMGVOUIB-UHFFFAOYSA-N
MW318.46 g/mol
LogP5.20
Rot. Bonds13

About 3-heptadeca-2,8,11,14-tetraenyloxirane-2-carboxylic acid

3-heptadeca-2,8,11,14-tetraenyloxirane-2-carboxylic acid (PubChem CID 123415441) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 3-heptadeca-2,8,11,14-tetraenyloxirane-2-carboxylic acid.

Molecular Properties

Compound Name3-heptadeca-2,8,11,14-tetraenyloxirane-2-carboxylic acid
PubChem CID123415441
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name3-heptadeca-2,8,11,14-tetraenyloxirane-2-carboxylic acid
SMILESCCC=CCC=CCC=CCCCCC=CCC1OC1C(=O)O
InChIInChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(23-18)20(21)22/h3-4,6-7,9-10,15-16,18-19H,2,5,8,11-14,17H2,1H3,(H,21,22)
InChIKeyOAHQKTAMGVOUIB-UHFFFAOYSA-N
XLogP5.20
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-heptadeca-2,8,11,14-tetraenyloxirane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5Z,8Z)-10-[(2R,3S)-3-[(2Z,5Z)-octa-2,5-dienyl]oxiran-2-yl]deca-5,8-dienoic acid
CID 93024524
(5E,8E,11E)-13-[(2S,3R)-3-[(E)-pent-2-enyl]oxiran-2-yl]trideca-5,8,11-trienoic acid
CID 125383897
(4Z,7Z)-9-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]nona-4,7-dienoic acid
CID 11638767
11-[(2R,3S)-3-pent-2-enyloxiran-2-yl]undec-9-enoic acid
CID 123663890
(9E,12E)-14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoic acid
CID 14212253
4-[3-[(5E,8E,11E)-tetradeca-5,8,11-trienyl]oxiran-2-yl]butanoic acid
CID 100914605
(5E,8E)-10-[(2S,3R)-3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid
CID 11609450
(Z)-7-[(2S,3R)-3-[(2Z,5E)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoic acid
CID 124511242
(7Z,10Z)-12-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]dodeca-7,10-dienoic acid
CID 171042983
(4Z,7Z,10Z,16Z,19Z)-docosa-4,7,10,16,19-pentaenoic acid
CID 89050149
3-[(Z)-nonadec-10-enyl]oxirane-2-carboxylic acid;zinc
CID 174745069
18-[(2R,3S)-3-ethyloxiran-2-yl]octadeca-4,7,10,13,16-pentaenoic acid
CID 171319447

Frequently Asked Questions

What is the IUPAC name of 3-heptadeca-2,8,11,14-tetraenyloxirane-2-carboxylic acid?
The IUPAC name of 3-heptadeca-2,8,11,14-tetraenyloxirane-2-carboxylic acid (CID 123415441) is 3-heptadeca-2,8,11,14-tetraenyloxirane-2-carboxylic acid.
What is the SMILES notation for 3-heptadeca-2,8,11,14-tetraenyloxirane-2-carboxylic acid?
The canonical SMILES for 3-heptadeca-2,8,11,14-tetraenyloxirane-2-carboxylic acid is CCC=CCC=CCC=CCCCCC=CCC1OC1C(=O)O.
What is the InChIKey of 3-heptadeca-2,8,11,14-tetraenyloxirane-2-carboxylic acid?
The InChIKey is OAHQKTAMGVOUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(23-18)20(21)22/h3-4,6-7,9-10,15-16,18-19H,2,5,8,11-14,17H2,1H3,(H,21,22).
What are the key properties of 3-heptadeca-2,8,11,14-tetraenyloxirane-2-carboxylic acid?
3-heptadeca-2,8,11,14-tetraenyloxirane-2-carboxylic acid has a molecular weight of 318.46 g/mol, XLogP of 5.20, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptadeca-2,8,11,14-tetraenyloxirane-2-carboxylic acid is sourced from PubChem (CID 123415441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).