[(E,2R,3R)-1,2-dihydroxyoctadec-4-en-3-yl] benzoate

C25H40O4 — CID 11407057

IUPAC[(E,2R,3R)-1,2-dihydroxyoctadec-4-en-3-yl] benzoate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](OC(=O)c1ccccc1)[C@H](O)CO
InChIInChI=1S/C25H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(23(27)21-26)29-25(28)22-18-15-14-16-19-22/h14-20,23-24,26-27H,2-13,21H2,1H3/b20-17+/t23-,24-/m1/s1
InChIKeyWNVDHUBGRVOEQA-QIOSQNANSA-N
MW404.59 g/mol
LogP5.82
Rot. Bonds17

About [(E,2R,3R)-1,2-dihydroxyoctadec-4-en-3-yl] benzoate

[(E,2R,3R)-1,2-dihydroxyoctadec-4-en-3-yl] benzoate (PubChem CID 11407057) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is [(E,2R,3R)-1,2-dihydroxyoctadec-4-en-3-yl] benzoate.

Molecular Properties

Compound Name[(E,2R,3R)-1,2-dihydroxyoctadec-4-en-3-yl] benzoate
PubChem CID11407057
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name[(E,2R,3R)-1,2-dihydroxyoctadec-4-en-3-yl] benzoate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](OC(=O)c1ccccc1)[C@H](O)CO
InChIInChI=1S/C25H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(23(27)21-26)29-25(28)22-18-15-14-16-19-22/h14-20,23-24,26-27H,2-13,21H2,1H3/b20-17+/t23-,24-/m1/s1
InChIKeyWNVDHUBGRVOEQA-QIOSQNANSA-N
XLogP5.82
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(E,2R,3R)-1,2-dihydroxyoctadec-4-en-3-yl] benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E,2R,3R)-1,2-dihydroxyoctadec-4-en-3-yl] benzoate?
The IUPAC name of [(E,2R,3R)-1,2-dihydroxyoctadec-4-en-3-yl] benzoate (CID 11407057) is [(E,2R,3R)-1,2-dihydroxyoctadec-4-en-3-yl] benzoate.
What is the SMILES notation for [(E,2R,3R)-1,2-dihydroxyoctadec-4-en-3-yl] benzoate?
The canonical SMILES for [(E,2R,3R)-1,2-dihydroxyoctadec-4-en-3-yl] benzoate is CCCCCCCCCCCCC/C=C/[C@@H](OC(=O)c1ccccc1)[C@H](O)CO.
What is the InChIKey of [(E,2R,3R)-1,2-dihydroxyoctadec-4-en-3-yl] benzoate?
The InChIKey is WNVDHUBGRVOEQA-QIOSQNANSA-N. The full InChI is InChI=1S/C25H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(23(27)21-26)29-25(28)22-18-15-14-16-19-22/h14-20,23-24,26-27H,2-13,21H2,1H3/b20-17+/t23-,24-/m1/s1.
What are the key properties of [(E,2R,3R)-1,2-dihydroxyoctadec-4-en-3-yl] benzoate?
[(E,2R,3R)-1,2-dihydroxyoctadec-4-en-3-yl] benzoate has a molecular weight of 404.59 g/mol, XLogP of 5.82, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R,3R)-1,2-dihydroxyoctadec-4-en-3-yl] benzoate is sourced from PubChem (CID 11407057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).