(8E,10E,12E)-13-phenyltrideca-8,10,12-trien-6-yn-1-ol

C19H22O — CID 16719940

IUPAC(8E,10E,12E)-13-phenyltrideca-8,10,12-trien-6-yn-1-ol
SMILESOCCCCCC#C/C=C/C=C/C=C/c1ccccc1
InChIInChI=1S/C19H22O/c20-18-14-9-7-5-3-1-2-4-6-8-11-15-19-16-12-10-13-17-19/h2,4,6,8,10-13,15-17,20H,5,7,9,14,18H2/b4-2+,8-6+,15-11+
InChIKeyBTWVOJAAMLAOHV-BLJGMQTPSA-N
MW266.38 g/mol
LogP4.37
Rot. Bonds7

About (8E,10E,12E)-13-phenyltrideca-8,10,12-trien-6-yn-1-ol

(8E,10E,12E)-13-phenyltrideca-8,10,12-trien-6-yn-1-ol (PubChem CID 16719940) has the molecular formula C19H22O and a molecular weight of 266.38 g/mol. Its IUPAC name is (8E,10E,12E)-13-phenyltrideca-8,10,12-trien-6-yn-1-ol.

Molecular Properties

Compound Name(8E,10E,12E)-13-phenyltrideca-8,10,12-trien-6-yn-1-ol
PubChem CID16719940
Molecular FormulaC19H22O
Molecular Weight266.38 g/mol
Exact Mass266.17
IUPAC Name(8E,10E,12E)-13-phenyltrideca-8,10,12-trien-6-yn-1-ol
SMILESOCCCCCC#C/C=C/C=C/C=C/c1ccccc1
InChIInChI=1S/C19H22O/c20-18-14-9-7-5-3-1-2-4-6-8-11-15-19-16-12-10-13-17-19/h2,4,6,8,10-13,15-17,20H,5,7,9,14,18H2/b4-2+,8-6+,15-11+
InChIKeyBTWVOJAAMLAOHV-BLJGMQTPSA-N
XLogP4.37
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8E,10E,12E)-13-phenyltrideca-8,10,12-trien-6-yn-1-ol?
The IUPAC name of (8E,10E,12E)-13-phenyltrideca-8,10,12-trien-6-yn-1-ol (CID 16719940) is (8E,10E,12E)-13-phenyltrideca-8,10,12-trien-6-yn-1-ol.
What is the SMILES notation for (8E,10E,12E)-13-phenyltrideca-8,10,12-trien-6-yn-1-ol?
The canonical SMILES for (8E,10E,12E)-13-phenyltrideca-8,10,12-trien-6-yn-1-ol is OCCCCCC#C/C=C/C=C/C=C/c1ccccc1.
What is the InChIKey of (8E,10E,12E)-13-phenyltrideca-8,10,12-trien-6-yn-1-ol?
The InChIKey is BTWVOJAAMLAOHV-BLJGMQTPSA-N. The full InChI is InChI=1S/C19H22O/c20-18-14-9-7-5-3-1-2-4-6-8-11-15-19-16-12-10-13-17-19/h2,4,6,8,10-13,15-17,20H,5,7,9,14,18H2/b4-2+,8-6+,15-11+.
What are the key properties of (8E,10E,12E)-13-phenyltrideca-8,10,12-trien-6-yn-1-ol?
(8E,10E,12E)-13-phenyltrideca-8,10,12-trien-6-yn-1-ol has a molecular weight of 266.38 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8E,10E,12E)-13-phenyltrideca-8,10,12-trien-6-yn-1-ol is sourced from PubChem (CID 16719940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).