5-[(E)-heptadec-4-enyl]benzene-1,3-diol

C23H38O2 — CID 11348570

IUPAC5-[(E)-heptadec-4-enyl]benzene-1,3-diol
SMILESCCCCCCCCCCCC/C=C/CCCc1cc(O)cc(O)c1
InChIInChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h13-14,18-20,24-25H,2-12,15-17H2,1H3/b14-13+
InChIKeyDSXUUNOLHKIRFX-BUHFOSPRSA-N
MW346.56 g/mol
LogP7.29
Rot. Bonds15

About 5-[(E)-heptadec-4-enyl]benzene-1,3-diol

5-[(E)-heptadec-4-enyl]benzene-1,3-diol (PubChem CID 11348570) has the molecular formula C23H38O2 and a molecular weight of 346.56 g/mol. Its IUPAC name is 5-[(E)-heptadec-4-enyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[(E)-heptadec-4-enyl]benzene-1,3-diol
PubChem CID11348570
Molecular FormulaC23H38O2
Molecular Weight346.56 g/mol
Exact Mass346.29
IUPAC Name5-[(E)-heptadec-4-enyl]benzene-1,3-diol
SMILESCCCCCCCCCCCC/C=C/CCCc1cc(O)cc(O)c1
InChIInChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h13-14,18-20,24-25H,2-12,15-17H2,1H3/b14-13+
InChIKeyDSXUUNOLHKIRFX-BUHFOSPRSA-N
XLogP7.29
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[(E)-heptadec-4-enyl]benzene-1,3-diol with MolForge

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

Launch Full Analysis

Related Compounds

5-[(E)-pentadec-8-enyl]benzene-1,3-diol
CID 6916254
5-[(E)-pentadec-10-enyl]benzene-1,3-diol
CID 101304434
5-tridec-8-enylbenzene-1,3-diol
CID 53436336
5-undec-3-enylbenzene-1,3-diol
CID 71437101
5-[(E)-heptadec-2-enyl]benzene-1,3-diol
CID 131752392
5-pentadeca-2,8-dienylbenzene-1,3-diol
CID 75111208
5-pentacosylbenzene-1,3-diol
CID 159617875
5-icosylbenzene-1,3-diol
CID 15775324
CID 175718629
CID 175718629
1-(3,5-dihydroxyphenyl)henicos-14-en-2-one
CID 72953865
1-(3,5-dihydroxyphenyl)nonadec-10-en-2-one
CID 85250956
3-ethyl-5-pentylphenol
CID 130224031

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-heptadec-4-enyl]benzene-1,3-diol?
The IUPAC name of 5-[(E)-heptadec-4-enyl]benzene-1,3-diol (CID 11348570) is 5-[(E)-heptadec-4-enyl]benzene-1,3-diol.
What is the SMILES notation for 5-[(E)-heptadec-4-enyl]benzene-1,3-diol?
The canonical SMILES for 5-[(E)-heptadec-4-enyl]benzene-1,3-diol is CCCCCCCCCCCC/C=C/CCCc1cc(O)cc(O)c1.
What is the InChIKey of 5-[(E)-heptadec-4-enyl]benzene-1,3-diol?
The InChIKey is DSXUUNOLHKIRFX-BUHFOSPRSA-N. The full InChI is InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h13-14,18-20,24-25H,2-12,15-17H2,1H3/b14-13+.
What are the key properties of 5-[(E)-heptadec-4-enyl]benzene-1,3-diol?
5-[(E)-heptadec-4-enyl]benzene-1,3-diol has a molecular weight of 346.56 g/mol, XLogP of 7.29, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-heptadec-4-enyl]benzene-1,3-diol is sourced from PubChem (CID 11348570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).