5-[(E)-heptadec-2-enyl]benzene-1,3-diol

C23H38O2 — CID 131752392

IUPAC5-[(E)-heptadec-2-enyl]benzene-1,3-diol
SMILESCCCCCCCCCCCCCC/C=C/Cc1cc(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/h15-16,18-20,24-25H,2-14,17H2,1H3/b16-15+
InChIKeyBPEIRDYFAYZUNF-FOCLMDBBSA-N
MW346.56 g/mol
LogP7.29
Rot. Bonds15

About 5-[(E)-heptadec-2-enyl]benzene-1,3-diol

5-[(E)-heptadec-2-enyl]benzene-1,3-diol (PubChem CID 131752392) has the molecular formula C23H38O2 and a molecular weight of 346.56 g/mol. Its IUPAC name is 5-[(E)-heptadec-2-enyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[(E)-heptadec-2-enyl]benzene-1,3-diol
PubChem CID131752392
Molecular FormulaC23H38O2
Molecular Weight346.56 g/mol
Exact Mass346.29
IUPAC Name5-[(E)-heptadec-2-enyl]benzene-1,3-diol
SMILESCCCCCCCCCCCCCC/C=C/Cc1cc(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/h15-16,18-20,24-25H,2-14,17H2,1H3/b16-15+
InChIKeyBPEIRDYFAYZUNF-FOCLMDBBSA-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'}

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Related Compounds

5-pentadeca-2,8-dienylbenzene-1,3-diol
CID 75111208
5-[(E)-pentadec-8-enyl]benzene-1,3-diol
CID 6916254
5-[(E)-heptadec-4-enyl]benzene-1,3-diol
CID 11348570
5-undec-3-enylbenzene-1,3-diol
CID 71437101
5-[(E)-pentadec-10-enyl]benzene-1,3-diol
CID 101304434
5-tridec-8-enylbenzene-1,3-diol
CID 53436336
1-(3,5-dihydroxyphenyl)henicos-14-en-2-one
CID 72953865
1-(3,5-dihydroxyphenyl)nonadec-10-en-2-one
CID 85250956
5-tridec-1-enylbenzene-1,3-diol
CID 71328262
5-[(E)-tetradec-1-enyl]benzene-1,3-diol
CID 102403768
5-oct-1-enylbenzene-1,3-diol
CID 54079025
1,3-dimethoxy-5-[(Z)-non-2-enyl]benzene
CID 101129319

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-heptadec-2-enyl]benzene-1,3-diol?
The IUPAC name of 5-[(E)-heptadec-2-enyl]benzene-1,3-diol (CID 131752392) is 5-[(E)-heptadec-2-enyl]benzene-1,3-diol.
What is the SMILES notation for 5-[(E)-heptadec-2-enyl]benzene-1,3-diol?
The canonical SMILES for 5-[(E)-heptadec-2-enyl]benzene-1,3-diol is CCCCCCCCCCCCCC/C=C/Cc1cc(O)cc(O)c1.
What is the InChIKey of 5-[(E)-heptadec-2-enyl]benzene-1,3-diol?
The InChIKey is BPEIRDYFAYZUNF-FOCLMDBBSA-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/h15-16,18-20,24-25H,2-14,17H2,1H3/b16-15+.
What are the key properties of 5-[(E)-heptadec-2-enyl]benzene-1,3-diol?
5-[(E)-heptadec-2-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-2-enyl]benzene-1,3-diol is sourced from PubChem (CID 131752392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).