5-[(Z)-heptadec-8-enyl]benzene-1,3-diol

C23H38O2 — CID 14235910

IUPAC5-[(Z)-heptadec-8-enyl]benzene-1,3-diol
SMILESCCCCCCCC/C=C\CCCCCCCc1cc(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/h9-10,18-20,24-25H,2-8,11-17H2,1H3/b10-9-
InChIKeyDQSWQRFGZIJUCI-KTKRTIGZSA-N
MW346.56 g/mol
LogP7.29
Rot. Bonds15

About 5-[(Z)-heptadec-8-enyl]benzene-1,3-diol

5-[(Z)-heptadec-8-enyl]benzene-1,3-diol (PubChem CID 14235910) has the molecular formula C23H38O2 and a molecular weight of 346.56 g/mol. Its IUPAC name is 5-[(Z)-heptadec-8-enyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[(Z)-heptadec-8-enyl]benzene-1,3-diol
PubChem CID14235910
Molecular FormulaC23H38O2
Molecular Weight346.56 g/mol
Exact Mass346.29
IUPAC Name5-[(Z)-heptadec-8-enyl]benzene-1,3-diol
SMILESCCCCCCCC/C=C\CCCCCCCc1cc(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/h9-10,18-20,24-25H,2-8,11-17H2,1H3/b10-9-
InChIKeyDQSWQRFGZIJUCI-KTKRTIGZSA-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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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-heptadec-8-enyl]benzene-1,3-diol?
The IUPAC name of 5-[(Z)-heptadec-8-enyl]benzene-1,3-diol (CID 14235910) is 5-[(Z)-heptadec-8-enyl]benzene-1,3-diol.
What is the SMILES notation for 5-[(Z)-heptadec-8-enyl]benzene-1,3-diol?
The canonical SMILES for 5-[(Z)-heptadec-8-enyl]benzene-1,3-diol is CCCCCCCC/C=C\CCCCCCCc1cc(O)cc(O)c1.
What is the InChIKey of 5-[(Z)-heptadec-8-enyl]benzene-1,3-diol?
The InChIKey is DQSWQRFGZIJUCI-KTKRTIGZSA-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/h9-10,18-20,24-25H,2-8,11-17H2,1H3/b10-9-.
What are the key properties of 5-[(Z)-heptadec-8-enyl]benzene-1,3-diol?
5-[(Z)-heptadec-8-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-[(Z)-heptadec-8-enyl]benzene-1,3-diol is sourced from PubChem (CID 14235910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).