2-[(10Z,13E,15E)-heptadeca-10,13,15-trienyl]benzene-1,4-diol

C23H34O2 — CID 11724959

IUPAC2-[(10Z,13E,15E)-heptadeca-10,13,15-trienyl]benzene-1,4-diol
SMILESC/C=C/C=C/C/C=C\CCCCCCCCCc1cc(O)ccc1O
InChIInChI=1S/C23H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-20-22(24)18-19-23(21)25/h2-5,7-8,18-20,24-25H,6,9-17H2,1H3/b3-2+,5-4+,8-7-
InChIKeyOILIDQCJCUQAGV-YCLNNTPMSA-N
MW342.52 g/mol
LogP6.84
Rot. Bonds13

About 2-[(10Z,13E,15E)-heptadeca-10,13,15-trienyl]benzene-1,4-diol

2-[(10Z,13E,15E)-heptadeca-10,13,15-trienyl]benzene-1,4-diol (PubChem CID 11724959) has the molecular formula C23H34O2 and a molecular weight of 342.52 g/mol. Its IUPAC name is 2-[(10Z,13E,15E)-heptadeca-10,13,15-trienyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[(10Z,13E,15E)-heptadeca-10,13,15-trienyl]benzene-1,4-diol
PubChem CID11724959
Molecular FormulaC23H34O2
Molecular Weight342.52 g/mol
Exact Mass342.26
IUPAC Name2-[(10Z,13E,15E)-heptadeca-10,13,15-trienyl]benzene-1,4-diol
SMILESC/C=C/C=C/C/C=C\CCCCCCCCCc1cc(O)ccc1O
InChIInChI=1S/C23H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-20-22(24)18-19-23(21)25/h2-5,7-8,18-20,24-25H,6,9-17H2,1H3/b3-2+,5-4+,8-7-
InChIKeyOILIDQCJCUQAGV-YCLNNTPMSA-N
XLogP6.84
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(10Z,13E,15E)-heptadeca-10,13,15-trienyl]benzene-1,4-diol?
The IUPAC name of 2-[(10Z,13E,15E)-heptadeca-10,13,15-trienyl]benzene-1,4-diol (CID 11724959) is 2-[(10Z,13E,15E)-heptadeca-10,13,15-trienyl]benzene-1,4-diol.
What is the SMILES notation for 2-[(10Z,13E,15E)-heptadeca-10,13,15-trienyl]benzene-1,4-diol?
The canonical SMILES for 2-[(10Z,13E,15E)-heptadeca-10,13,15-trienyl]benzene-1,4-diol is C/C=C/C=C/C/C=C\CCCCCCCCCc1cc(O)ccc1O.
What is the InChIKey of 2-[(10Z,13E,15E)-heptadeca-10,13,15-trienyl]benzene-1,4-diol?
The InChIKey is OILIDQCJCUQAGV-YCLNNTPMSA-N. The full InChI is InChI=1S/C23H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-20-22(24)18-19-23(21)25/h2-5,7-8,18-20,24-25H,6,9-17H2,1H3/b3-2+,5-4+,8-7-.
What are the key properties of 2-[(10Z,13E,15E)-heptadeca-10,13,15-trienyl]benzene-1,4-diol?
2-[(10Z,13E,15E)-heptadeca-10,13,15-trienyl]benzene-1,4-diol has a molecular weight of 342.52 g/mol, XLogP of 6.84, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(10Z,13E,15E)-heptadeca-10,13,15-trienyl]benzene-1,4-diol is sourced from PubChem (CID 11724959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).