5-[(8Z,11Z)-heptadeca-8,11-dienyl]benzene-1,3-diol

C23H36O2 — CID 14235913

IUPAC5-[(8Z,11Z)-heptadeca-8,11-dienyl]benzene-1,3-diol
SMILESCCCCC/C=C\C/C=C\CCCCCCCc1cc(O)cc(O)c1
InChIInChI=1S/C23H36O2/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/h6-7,9-10,18-20,24-25H,2-5,8,11-17H2,1H3/b7-6-,10-9-
InChIKeyLQLSZSURMCEKFF-HZJYTTRNSA-N
MW344.54 g/mol
LogP7.06
Rot. Bonds14

About 5-[(8Z,11Z)-heptadeca-8,11-dienyl]benzene-1,3-diol

5-[(8Z,11Z)-heptadeca-8,11-dienyl]benzene-1,3-diol (PubChem CID 14235913) has the molecular formula C23H36O2 and a molecular weight of 344.54 g/mol. Its IUPAC name is 5-[(8Z,11Z)-heptadeca-8,11-dienyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[(8Z,11Z)-heptadeca-8,11-dienyl]benzene-1,3-diol
PubChem CID14235913
Molecular FormulaC23H36O2
Molecular Weight344.54 g/mol
Exact Mass344.27
IUPAC Name5-[(8Z,11Z)-heptadeca-8,11-dienyl]benzene-1,3-diol
SMILESCCCCC/C=C\C/C=C\CCCCCCCc1cc(O)cc(O)c1
InChIInChI=1S/C23H36O2/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/h6-7,9-10,18-20,24-25H,2-5,8,11-17H2,1H3/b7-6-,10-9-
InChIKeyLQLSZSURMCEKFF-HZJYTTRNSA-N
XLogP7.06
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 57.06
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-[(8Z,11Z)-heptadeca-8,11-dienyl]benzene-1,3-diol?
The IUPAC name of 5-[(8Z,11Z)-heptadeca-8,11-dienyl]benzene-1,3-diol (CID 14235913) is 5-[(8Z,11Z)-heptadeca-8,11-dienyl]benzene-1,3-diol.
What is the SMILES notation for 5-[(8Z,11Z)-heptadeca-8,11-dienyl]benzene-1,3-diol?
The canonical SMILES for 5-[(8Z,11Z)-heptadeca-8,11-dienyl]benzene-1,3-diol is CCCCC/C=C\C/C=C\CCCCCCCc1cc(O)cc(O)c1.
What is the InChIKey of 5-[(8Z,11Z)-heptadeca-8,11-dienyl]benzene-1,3-diol?
The InChIKey is LQLSZSURMCEKFF-HZJYTTRNSA-N. The full InChI is InChI=1S/C23H36O2/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/h6-7,9-10,18-20,24-25H,2-5,8,11-17H2,1H3/b7-6-,10-9-.
What are the key properties of 5-[(8Z,11Z)-heptadeca-8,11-dienyl]benzene-1,3-diol?
5-[(8Z,11Z)-heptadeca-8,11-dienyl]benzene-1,3-diol has a molecular weight of 344.54 g/mol, XLogP of 7.06, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(8Z,11Z)-heptadeca-8,11-dienyl]benzene-1,3-diol is sourced from PubChem (CID 14235913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).