4-[3-[(2Z,5Z,8Z)-1-hydroxytetradeca-2,5,8-trienyl]oxiran-2-yl]-2-methylbutanoic acid

C21H34O4 — CID 156679632

IUPAC4-[3-[(2Z,5Z,8Z)-1-hydroxytetradeca-2,5,8-trienyl]oxiran-2-yl]-2-methylbutanoic acid
SMILESCCCCC/C=C\C/C=C\C/C=C\C(O)C1OC1CCC(C)C(=O)O
InChIInChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(22)20-19(25-20)16-15-17(2)21(23)24/h7-8,10-11,13-14,17-20,22H,3-6,9,12,15-16H2,1-2H3,(H,23,24)/b8-7-,11-10-,14-13-
InChIKeyJVOFGXJRCBYHER-JPFHKJGASA-N
MW350.50 g/mol
LogP4.64
Rot. Bonds14

About 4-[3-[(2Z,5Z,8Z)-1-hydroxytetradeca-2,5,8-trienyl]oxiran-2-yl]-2-methylbutanoic acid

4-[3-[(2Z,5Z,8Z)-1-hydroxytetradeca-2,5,8-trienyl]oxiran-2-yl]-2-methylbutanoic acid (PubChem CID 156679632) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is 4-[3-[(2Z,5Z,8Z)-1-hydroxytetradeca-2,5,8-trienyl]oxiran-2-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[3-[(2Z,5Z,8Z)-1-hydroxytetradeca-2,5,8-trienyl]oxiran-2-yl]-2-methylbutanoic acid
PubChem CID156679632
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name4-[3-[(2Z,5Z,8Z)-1-hydroxytetradeca-2,5,8-trienyl]oxiran-2-yl]-2-methylbutanoic acid
SMILESCCCCC/C=C\C/C=C\C/C=C\C(O)C1OC1CCC(C)C(=O)O
InChIInChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(22)20-19(25-20)16-15-17(2)21(23)24/h7-8,10-11,13-14,17-20,22H,3-6,9,12,15-16H2,1-2H3,(H,23,24)/b8-7-,11-10-,14-13-
InChIKeyJVOFGXJRCBYHER-JPFHKJGASA-N
XLogP4.64
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-1-hydroxytetradeca-2,5,8-trienyl]oxiran-2-yl]-2-methylbutanoic acid with MolForge

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Related Compounds

2-methyldocosa-7,10,13,16-tetraenoic acid
CID 173392719
4-[3-[(Z)-1-hydroxydodec-2-enyl]oxiran-2-yl]butanoic acid
CID 156679528
(Z,11R)-11-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid
CID 102387704
4-[3-[(Z)-2-hydroxytridec-3-en-2-yl]oxiran-2-yl]-2-methylbutanoic acid
CID 156679583
methyl (Z,11S)-11-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undec-9-enoate
CID 6440118
2-aminoethanol;(5Z,8Z,11Z,14Z)-2-methylicosa-5,8,11,14-tetraenoic acid
CID 174595895
(E,1R)-1-[(2R,3S)-3-pentyloxiran-2-yl]but-2-en-1-ol
CID 10679063
(Z)-8-[3-[3-[(Z,1R)-1-hydroxyoct-2-enyl]oxiran-2-yl]oxiran-2-yl]oct-5-enoic acid
CID 171119147
methyl (5Z,8Z,10R)-10-hydroxy-10-[(2S,3S)-3-[(2Z,5Z)-octa-2,5-dienyl]oxiran-2-yl]deca-5,8-dienoate
CID 10405480
methyl 4-[3-[(2Z,5Z,8Z)-1-acetyloxytetradeca-2,5,8-trienyl]oxiran-2-yl]butanoate
CID 156679709
(9Z,12Z)-2-hexyloctadeca-9,12-dienoic acid
CID 122446351
(9Z,12Z)-2-(dihydroxymethyl)octadeca-9,12-dienoic acid
CID 141316227

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2Z,5Z,8Z)-1-hydroxytetradeca-2,5,8-trienyl]oxiran-2-yl]-2-methylbutanoic acid?
The IUPAC name of 4-[3-[(2Z,5Z,8Z)-1-hydroxytetradeca-2,5,8-trienyl]oxiran-2-yl]-2-methylbutanoic acid (CID 156679632) is 4-[3-[(2Z,5Z,8Z)-1-hydroxytetradeca-2,5,8-trienyl]oxiran-2-yl]-2-methylbutanoic acid.
What is the SMILES notation for 4-[3-[(2Z,5Z,8Z)-1-hydroxytetradeca-2,5,8-trienyl]oxiran-2-yl]-2-methylbutanoic acid?
The canonical SMILES for 4-[3-[(2Z,5Z,8Z)-1-hydroxytetradeca-2,5,8-trienyl]oxiran-2-yl]-2-methylbutanoic acid is CCCCC/C=C\C/C=C\C/C=C\C(O)C1OC1CCC(C)C(=O)O.
What is the InChIKey of 4-[3-[(2Z,5Z,8Z)-1-hydroxytetradeca-2,5,8-trienyl]oxiran-2-yl]-2-methylbutanoic acid?
The InChIKey is JVOFGXJRCBYHER-JPFHKJGASA-N. The full InChI is InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(22)20-19(25-20)16-15-17(2)21(23)24/h7-8,10-11,13-14,17-20,22H,3-6,9,12,15-16H2,1-2H3,(H,23,24)/b8-7-,11-10-,14-13-.
What are the key properties of 4-[3-[(2Z,5Z,8Z)-1-hydroxytetradeca-2,5,8-trienyl]oxiran-2-yl]-2-methylbutanoic acid?
4-[3-[(2Z,5Z,8Z)-1-hydroxytetradeca-2,5,8-trienyl]oxiran-2-yl]-2-methylbutanoic acid has a molecular weight of 350.50 g/mol, XLogP of 4.64, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2Z,5Z,8Z)-1-hydroxytetradeca-2,5,8-trienyl]oxiran-2-yl]-2-methylbutanoic acid is sourced from PubChem (CID 156679632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).