2-(5-phenylpent-4-ynyl)cyclopentan-1-one

C16H18O — CID 101452547

IUPAC2-(5-phenylpent-4-ynyl)cyclopentan-1-one
SMILESO=C1CCCC1CCCC#Cc1ccccc1
InChIInChI=1S/C16H18O/c17-16-13-7-12-15(16)11-6-2-5-10-14-8-3-1-4-9-14/h1,3-4,8-9,15H,2,6-7,11-13H2
InChIKeyTXCNOAVGWJRVPE-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.58
Rot. Bonds3

About 2-(5-phenylpent-4-ynyl)cyclopentan-1-one

2-(5-phenylpent-4-ynyl)cyclopentan-1-one (PubChem CID 101452547) has the molecular formula C16H18O and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-(5-phenylpent-4-ynyl)cyclopentan-1-one.

Molecular Properties

Compound Name2-(5-phenylpent-4-ynyl)cyclopentan-1-one
PubChem CID101452547
Molecular FormulaC16H18O
Molecular Weight226.32 g/mol
Exact Mass226.14
IUPAC Name2-(5-phenylpent-4-ynyl)cyclopentan-1-one
SMILESO=C1CCCC1CCCC#Cc1ccccc1
InChIInChI=1S/C16H18O/c17-16-13-7-12-15(16)11-6-2-5-10-14-8-3-1-4-9-14/h1,3-4,8-9,15H,2,6-7,11-13H2
InChIKeyTXCNOAVGWJRVPE-UHFFFAOYSA-N
XLogP3.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-phenylpent-4-ynyl)cyclopentan-1-one?
The IUPAC name of 2-(5-phenylpent-4-ynyl)cyclopentan-1-one (CID 101452547) is 2-(5-phenylpent-4-ynyl)cyclopentan-1-one.
What is the SMILES notation for 2-(5-phenylpent-4-ynyl)cyclopentan-1-one?
The canonical SMILES for 2-(5-phenylpent-4-ynyl)cyclopentan-1-one is O=C1CCCC1CCCC#Cc1ccccc1.
What is the InChIKey of 2-(5-phenylpent-4-ynyl)cyclopentan-1-one?
The InChIKey is TXCNOAVGWJRVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O/c17-16-13-7-12-15(16)11-6-2-5-10-14-8-3-1-4-9-14/h1,3-4,8-9,15H,2,6-7,11-13H2.
What are the key properties of 2-(5-phenylpent-4-ynyl)cyclopentan-1-one?
2-(5-phenylpent-4-ynyl)cyclopentan-1-one has a molecular weight of 226.32 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-phenylpent-4-ynyl)cyclopentan-1-one is sourced from PubChem (CID 101452547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).