[(E)-octadec-6-enyl] 4-hydroxybenzoate

C25H40O3 — CID 101322355

IUPAC[(E)-octadec-6-enyl] 4-hydroxybenzoate
SMILESCCCCCCCCCCC/C=C/CCCCCOC(=O)c1ccc(O)cc1
InChIInChI=1S/C25H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-28-25(27)23-18-20-24(26)21-19-23/h12-13,18-21,26H,2-11,14-17,22H2,1H3/b13-12+
InChIKeyIWKZYGDHDJSLOA-OUKQBFOZSA-N
MW388.59 g/mol
LogP7.59
Rot. Bonds17

About [(E)-octadec-6-enyl] 4-hydroxybenzoate

[(E)-octadec-6-enyl] 4-hydroxybenzoate (PubChem CID 101322355) has the molecular formula C25H40O3 and a molecular weight of 388.59 g/mol. Its IUPAC name is [(E)-octadec-6-enyl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[(E)-octadec-6-enyl] 4-hydroxybenzoate
PubChem CID101322355
Molecular FormulaC25H40O3
Molecular Weight388.59 g/mol
Exact Mass388.30
IUPAC Name[(E)-octadec-6-enyl] 4-hydroxybenzoate
SMILESCCCCCCCCCCC/C=C/CCCCCOC(=O)c1ccc(O)cc1
InChIInChI=1S/C25H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-28-25(27)23-18-20-24(26)21-19-23/h12-13,18-21,26H,2-11,14-17,22H2,1H3/b13-12+
InChIKeyIWKZYGDHDJSLOA-OUKQBFOZSA-N
XLogP7.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.59
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(E)-heptadec-10-enyl] 4-hydroxybenzoate
CID 101322343
[(E)-dec-4-enyl] 4-hydroxybenzoate
CID 101322255
[(E)-dec-3-enyl] 4-hydroxybenzoate
CID 101322254
1-O-dodecyl 4-O-octadec-9-enyl benzene-1,4-dicarboxylate
CID 54427395
1-O-dodecyl 4-O-[(Z)-octadec-9-enyl] benzene-1,4-dicarboxylate
CID 67832081
1-O-butyl 4-O-[(Z)-docos-13-enyl] benzene-1,4-dicarboxylate
CID 67832086
4-O-[(E)-dodec-2-enyl] 1-O-nonyl benzene-1,4-dicarboxylate
CID 91740438
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
[(E)-heptadec-2-enyl] 4-hydroxybenzoate
CID 101322335
[(E)-non-2-enyl] 4-hydroxybenzoate
CID 101322245
butane;docosyl 4-hydroxybenzoate
CID 175271638
4-(4-hexoxybutoxy)butyl 4-hydroxybenzoate
CID 54410325

Frequently Asked Questions

What is the IUPAC name of [(E)-octadec-6-enyl] 4-hydroxybenzoate?
The IUPAC name of [(E)-octadec-6-enyl] 4-hydroxybenzoate (CID 101322355) is [(E)-octadec-6-enyl] 4-hydroxybenzoate.
What is the SMILES notation for [(E)-octadec-6-enyl] 4-hydroxybenzoate?
The canonical SMILES for [(E)-octadec-6-enyl] 4-hydroxybenzoate is CCCCCCCCCCC/C=C/CCCCCOC(=O)c1ccc(O)cc1.
What is the InChIKey of [(E)-octadec-6-enyl] 4-hydroxybenzoate?
The InChIKey is IWKZYGDHDJSLOA-OUKQBFOZSA-N. The full InChI is InChI=1S/C25H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-28-25(27)23-18-20-24(26)21-19-23/h12-13,18-21,26H,2-11,14-17,22H2,1H3/b13-12+.
What are the key properties of [(E)-octadec-6-enyl] 4-hydroxybenzoate?
[(E)-octadec-6-enyl] 4-hydroxybenzoate has a molecular weight of 388.59 g/mol, XLogP of 7.59, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-octadec-6-enyl] 4-hydroxybenzoate is sourced from PubChem (CID 101322355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).