4-[3-[(Z)-1-hydroxydodec-2-enyl]oxiran-2-yl]butanoic acid

C18H32O4 — CID 156679528

IUPAC4-[3-[(Z)-1-hydroxydodec-2-enyl]oxiran-2-yl]butanoic acid
SMILESCCCCCCCCC/C=C\C(O)C1OC1CCCC(=O)O
InChIInChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-10-12-15(19)18-16(22-18)13-11-14-17(20)21/h10,12,15-16,18-19H,2-9,11,13-14H2,1H3,(H,20,21)/b12-10-
InChIKeyAXHIJIGJGRHLKD-BENRWUELSA-N
MW312.45 g/mol
LogP4.07
Rot. Bonds14

About 4-[3-[(Z)-1-hydroxydodec-2-enyl]oxiran-2-yl]butanoic acid

4-[3-[(Z)-1-hydroxydodec-2-enyl]oxiran-2-yl]butanoic acid (PubChem CID 156679528) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 4-[3-[(Z)-1-hydroxydodec-2-enyl]oxiran-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-[(Z)-1-hydroxydodec-2-enyl]oxiran-2-yl]butanoic acid
PubChem CID156679528
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name4-[3-[(Z)-1-hydroxydodec-2-enyl]oxiran-2-yl]butanoic acid
SMILESCCCCCCCCC/C=C\C(O)C1OC1CCCC(=O)O
InChIInChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-10-12-15(19)18-16(22-18)13-11-14-17(20)21/h10,12,15-16,18-19H,2-9,11,13-14H2,1H3,(H,20,21)/b12-10-
InChIKeyAXHIJIGJGRHLKD-BENRWUELSA-N
XLogP4.07
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.07
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-[(Z)-1-hydroxydodec-2-enyl]oxiran-2-yl]butanoic acid with MolForge

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Related Compounds

(Z,11R)-11-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid
CID 102387704
methyl (Z,11S)-11-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undec-9-enoate
CID 6440118
(Z)-8-[3-[3-[(Z,1R)-1-hydroxyoct-2-enyl]oxiran-2-yl]oxiran-2-yl]oct-5-enoic acid
CID 171119147
(Z)-13-[(2R,3R)-3-pentyloxiran-2-yl]tridec-8-enoic acid
CID 35028451
(Z)-13-[(2R,3S)-3-pentyloxiran-2-yl]tridec-5-enoic acid
CID 35026353
4-[3-[(2Z,5Z,8Z)-1-hydroxytetradeca-2,5,8-trienyl]oxiran-2-yl]-2-methylbutanoic acid
CID 156679632
(E,13R)-13-hydroxyoctadec-11-enoic acid
CID 56935869
(Z,16R)-16-hydroxyhenicos-14-enoic acid
CID 11439238
(E,12R)-12-hydroxyheptadec-10-enoic acid
CID 129382398
(10S,11S)-10,11-dihydroxyoctadeca-8,12-dienoic acid
CID 162998890
sodium;hydride;4-(3-tetradec-1-enyloxiran-2-yl)butanoic acid
CID 173420719
9-methylnonadec-10-enoic acid
CID 57288184

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(Z)-1-hydroxydodec-2-enyl]oxiran-2-yl]butanoic acid?
The IUPAC name of 4-[3-[(Z)-1-hydroxydodec-2-enyl]oxiran-2-yl]butanoic acid (CID 156679528) is 4-[3-[(Z)-1-hydroxydodec-2-enyl]oxiran-2-yl]butanoic acid.
What is the SMILES notation for 4-[3-[(Z)-1-hydroxydodec-2-enyl]oxiran-2-yl]butanoic acid?
The canonical SMILES for 4-[3-[(Z)-1-hydroxydodec-2-enyl]oxiran-2-yl]butanoic acid is CCCCCCCCC/C=C\C(O)C1OC1CCCC(=O)O.
What is the InChIKey of 4-[3-[(Z)-1-hydroxydodec-2-enyl]oxiran-2-yl]butanoic acid?
The InChIKey is AXHIJIGJGRHLKD-BENRWUELSA-N. The full InChI is InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-10-12-15(19)18-16(22-18)13-11-14-17(20)21/h10,12,15-16,18-19H,2-9,11,13-14H2,1H3,(H,20,21)/b12-10-.
What are the key properties of 4-[3-[(Z)-1-hydroxydodec-2-enyl]oxiran-2-yl]butanoic acid?
4-[3-[(Z)-1-hydroxydodec-2-enyl]oxiran-2-yl]butanoic acid has a molecular weight of 312.45 g/mol, XLogP of 4.07, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(Z)-1-hydroxydodec-2-enyl]oxiran-2-yl]butanoic acid is sourced from PubChem (CID 156679528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).