(2E)-2-benzylidenenon-8-en-3-yn-1-ol

C16H18O — CID 11042436

IUPAC(2E)-2-benzylidenenon-8-en-3-yn-1-ol
SMILESC=CCCCC#C/C(=C\c1ccccc1)CO
InChIInChI=1S/C16H18O/c1-2-3-4-5-7-12-16(14-17)13-15-10-8-6-9-11-15/h2,6,8-11,13,17H,1,3-5,14H2/b16-13+
InChIKeyUEZSONTUECLEPP-DTQAZKPQSA-N
MW226.32 g/mol
LogP3.42
Rot. Bonds5

About (2E)-2-benzylidenenon-8-en-3-yn-1-ol

(2E)-2-benzylidenenon-8-en-3-yn-1-ol (PubChem CID 11042436) has the molecular formula C16H18O and a molecular weight of 226.32 g/mol. Its IUPAC name is (2E)-2-benzylidenenon-8-en-3-yn-1-ol.

Molecular Properties

Compound Name(2E)-2-benzylidenenon-8-en-3-yn-1-ol
PubChem CID11042436
Molecular FormulaC16H18O
Molecular Weight226.32 g/mol
Exact Mass226.14
IUPAC Name(2E)-2-benzylidenenon-8-en-3-yn-1-ol
SMILESC=CCCCC#C/C(=C\c1ccccc1)CO
InChIInChI=1S/C16H18O/c1-2-3-4-5-7-12-16(14-17)13-15-10-8-6-9-11-15/h2,6,8-11,13,17H,1,3-5,14H2/b16-13+
InChIKeyUEZSONTUECLEPP-DTQAZKPQSA-N
XLogP3.42
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 155699875

Frequently Asked Questions

What is the IUPAC name of (2E)-2-benzylidenenon-8-en-3-yn-1-ol?
The IUPAC name of (2E)-2-benzylidenenon-8-en-3-yn-1-ol (CID 11042436) is (2E)-2-benzylidenenon-8-en-3-yn-1-ol.
What is the SMILES notation for (2E)-2-benzylidenenon-8-en-3-yn-1-ol?
The canonical SMILES for (2E)-2-benzylidenenon-8-en-3-yn-1-ol is C=CCCCC#C/C(=C\c1ccccc1)CO.
What is the InChIKey of (2E)-2-benzylidenenon-8-en-3-yn-1-ol?
The InChIKey is UEZSONTUECLEPP-DTQAZKPQSA-N. The full InChI is InChI=1S/C16H18O/c1-2-3-4-5-7-12-16(14-17)13-15-10-8-6-9-11-15/h2,6,8-11,13,17H,1,3-5,14H2/b16-13+.
What are the key properties of (2E)-2-benzylidenenon-8-en-3-yn-1-ol?
(2E)-2-benzylidenenon-8-en-3-yn-1-ol has a molecular weight of 226.32 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-benzylidenenon-8-en-3-yn-1-ol is sourced from PubChem (CID 11042436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).