1-(1-phenylcyclobutyl)pent-3-yn-1-one

C15H16O — CID 63078433

IUPAC1-(1-phenylcyclobutyl)pent-3-yn-1-one
SMILESCC#CCC(=O)C1(c2ccccc2)CCC1
InChIInChI=1S/C15H16O/c1-2-3-10-14(16)15(11-7-12-15)13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1H3
InChIKeyXHBYVHDSUSAWHN-UHFFFAOYSA-N
MW212.29 g/mol
LogP3.09
Rot. Bonds3

About 1-(1-phenylcyclobutyl)pent-3-yn-1-one

1-(1-phenylcyclobutyl)pent-3-yn-1-one (PubChem CID 63078433) has the molecular formula C15H16O and a molecular weight of 212.29 g/mol. Its IUPAC name is 1-(1-phenylcyclobutyl)pent-3-yn-1-one.

Molecular Properties

Compound Name1-(1-phenylcyclobutyl)pent-3-yn-1-one
PubChem CID63078433
Molecular FormulaC15H16O
Molecular Weight212.29 g/mol
Exact Mass212.12
IUPAC Name1-(1-phenylcyclobutyl)pent-3-yn-1-one
SMILESCC#CCC(=O)C1(c2ccccc2)CCC1
InChIInChI=1S/C15H16O/c1-2-3-10-14(16)15(11-7-12-15)13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1H3
InChIKeyXHBYVHDSUSAWHN-UHFFFAOYSA-N
XLogP3.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(1-phenylcyclopentyl)propan-1-one
CID 63080096
1-(4-phenyloxan-4-yl)hex-4-yn-1-one
CID 104803194
1-(4-phenylpiperidin-4-yl)hex-4-yn-1-one
CID 116561927
2-(diethylamino)-1-(1-phenylcyclobutyl)ethanone
CID 130330381
4-methyl-1-(1-phenylcyclopentyl)pent-4-en-1-one
CID 114473546
2-methoxy-1-(1-phenylcyclohexyl)ethanone
CID 79567283
2-ethoxy-1-(1-phenylcyclopentyl)ethanone
CID 79567147
[2-oxo-2-(1-phenylcyclopentyl)ethyl]phosphonic acid
CID 69250269
1-phenyl-N-(3-phenylprop-2-ynyl)cyclobutane-1-carboxamide
CID 24669113
3-methyl-1-(1-phenylcyclopentyl)pentan-1-one
CID 55179619
2-(furan-2-yl)-1-(1-phenylcyclobutyl)ethanone
CID 83171953
3-methyl-1-(1-phenylcyclopentyl)hexan-1-one
CID 63410458

Frequently Asked Questions

What is the IUPAC name of 1-(1-phenylcyclobutyl)pent-3-yn-1-one?
The IUPAC name of 1-(1-phenylcyclobutyl)pent-3-yn-1-one (CID 63078433) is 1-(1-phenylcyclobutyl)pent-3-yn-1-one.
What is the SMILES notation for 1-(1-phenylcyclobutyl)pent-3-yn-1-one?
The canonical SMILES for 1-(1-phenylcyclobutyl)pent-3-yn-1-one is CC#CCC(=O)C1(c2ccccc2)CCC1.
What is the InChIKey of 1-(1-phenylcyclobutyl)pent-3-yn-1-one?
The InChIKey is XHBYVHDSUSAWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O/c1-2-3-10-14(16)15(11-7-12-15)13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1H3.
What are the key properties of 1-(1-phenylcyclobutyl)pent-3-yn-1-one?
1-(1-phenylcyclobutyl)pent-3-yn-1-one has a molecular weight of 212.29 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylcyclobutyl)pent-3-yn-1-one is sourced from PubChem (CID 63078433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).