4-[3-[(2Z,5Z,8Z)-pentadeca-2,5,8-trienyl]oxiran-2-yl]butanoic acid

C21H34O3 — CID 139362465

IUPAC4-[3-[(2Z,5Z,8Z)-pentadeca-2,5,8-trienyl]oxiran-2-yl]butanoic acid
SMILESCCCCCC/C=C\C/C=C\C/C=C\CC1OC1CCCC(=O)O
InChIInChI=1S/C21H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-20(24-19)17-15-18-21(22)23/h7-8,10-11,13-14,19-20H,2-6,9,12,15-18H2,1H3,(H,22,23)/b8-7-,11-10-,14-13-
InChIKeyUVMZNEQGBVXBDL-JPFHKJGASA-N
MW334.50 g/mol
LogP5.82
Rot. Bonds15

About 4-[3-[(2Z,5Z,8Z)-pentadeca-2,5,8-trienyl]oxiran-2-yl]butanoic acid

4-[3-[(2Z,5Z,8Z)-pentadeca-2,5,8-trienyl]oxiran-2-yl]butanoic acid (PubChem CID 139362465) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is 4-[3-[(2Z,5Z,8Z)-pentadeca-2,5,8-trienyl]oxiran-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-[(2Z,5Z,8Z)-pentadeca-2,5,8-trienyl]oxiran-2-yl]butanoic acid
PubChem CID139362465
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name4-[3-[(2Z,5Z,8Z)-pentadeca-2,5,8-trienyl]oxiran-2-yl]butanoic acid
SMILESCCCCCC/C=C\C/C=C\C/C=C\CC1OC1CCCC(=O)O
InChIInChI=1S/C21H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-20(24-19)17-15-18-21(22)23/h7-8,10-11,13-14,19-20H,2-6,9,12,15-18H2,1H3,(H,22,23)/b8-7-,11-10-,14-13-
InChIKeyUVMZNEQGBVXBDL-JPFHKJGASA-N
XLogP5.82
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.82
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 4-[3-[(2Z,5Z,8Z)-pentadeca-2,5,8-trienyl]oxiran-2-yl]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(7Z,10Z)-12-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]dodeca-7,10-dienoic acid
CID 171042983
(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid
CID 5356421
(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
(Z)-13-[(2R,3S)-3-pentyloxiran-2-yl]tridec-5-enoic acid
CID 35026353
(Z)-13-[(2R,3R)-3-pentyloxiran-2-yl]tridec-8-enoic acid
CID 35028451
(9E,12E)-14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoic acid
CID 14212253
(Z,12R)-12-hydroxyoctadec-9-enoic acid;(9Z,12Z)-octadeca-9,12-dienoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;(Z)-octadec-9-enoic acid;(Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid
CID 158792734
4-[3-[(5E,8E,11E)-tetradeca-5,8,11-trienyl]oxiran-2-yl]butanoic acid
CID 100914605
7-[3-[(2E,5E,8E)-undeca-2,5,8-trienyl]oxiran-2-yl]heptanoic acid
CID 100914604
(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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2Z,5Z,8Z)-pentadeca-2,5,8-trienyl]oxiran-2-yl]butanoic acid?
The IUPAC name of 4-[3-[(2Z,5Z,8Z)-pentadeca-2,5,8-trienyl]oxiran-2-yl]butanoic acid (CID 139362465) is 4-[3-[(2Z,5Z,8Z)-pentadeca-2,5,8-trienyl]oxiran-2-yl]butanoic acid.
What is the SMILES notation for 4-[3-[(2Z,5Z,8Z)-pentadeca-2,5,8-trienyl]oxiran-2-yl]butanoic acid?
The canonical SMILES for 4-[3-[(2Z,5Z,8Z)-pentadeca-2,5,8-trienyl]oxiran-2-yl]butanoic acid is CCCCCC/C=C\C/C=C\C/C=C\CC1OC1CCCC(=O)O.
What is the InChIKey of 4-[3-[(2Z,5Z,8Z)-pentadeca-2,5,8-trienyl]oxiran-2-yl]butanoic acid?
The InChIKey is UVMZNEQGBVXBDL-JPFHKJGASA-N. The full InChI is InChI=1S/C21H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-20(24-19)17-15-18-21(22)23/h7-8,10-11,13-14,19-20H,2-6,9,12,15-18H2,1H3,(H,22,23)/b8-7-,11-10-,14-13-.
What are the key properties of 4-[3-[(2Z,5Z,8Z)-pentadeca-2,5,8-trienyl]oxiran-2-yl]butanoic acid?
4-[3-[(2Z,5Z,8Z)-pentadeca-2,5,8-trienyl]oxiran-2-yl]butanoic acid has a molecular weight of 334.50 g/mol, XLogP of 5.82, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2Z,5Z,8Z)-pentadeca-2,5,8-trienyl]oxiran-2-yl]butanoic acid is sourced from PubChem (CID 139362465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).