1-(2-phenylcyclohexyl)but-2-yn-1-one

C16H18O — CID 170051138

IUPAC1-(2-phenylcyclohexyl)but-2-yn-1-one
SMILESCC#CC(=O)C1CCCCC1c1ccccc1
InChIInChI=1S/C16H18O/c1-2-8-16(17)15-12-7-6-11-14(15)13-9-4-3-5-10-13/h3-5,9-10,14-15H,6-7,11-12H2,1H3
InChIKeyWNJFKUNCQFZNQV-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.55
Rot. Bonds2

About 1-(2-phenylcyclohexyl)but-2-yn-1-one

1-(2-phenylcyclohexyl)but-2-yn-1-one (PubChem CID 170051138) has the molecular formula C16H18O and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-(2-phenylcyclohexyl)but-2-yn-1-one.

Molecular Properties

Compound Name1-(2-phenylcyclohexyl)but-2-yn-1-one
PubChem CID170051138
Molecular FormulaC16H18O
Molecular Weight226.32 g/mol
Exact Mass226.14
IUPAC Name1-(2-phenylcyclohexyl)but-2-yn-1-one
SMILESCC#CC(=O)C1CCCCC1c1ccccc1
InChIInChI=1S/C16H18O/c1-2-8-16(17)15-12-7-6-11-14(15)13-9-4-3-5-10-13/h3-5,9-10,14-15H,6-7,11-12H2,1H3
InChIKeyWNJFKUNCQFZNQV-UHFFFAOYSA-N
XLogP3.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-phenylcyclohexane-1-carboxylate
CID 101094608
(4-ethylphenyl)-(2-phenylcyclohexyl)methanone
CID 144802014
trans-(1R,2R)-2-(4-methylphenyl)cyclohexane-1-carboxylic acid
CID 54256967
carbon dioxide;[(1S,2S)-2-methylcyclohexyl]benzene
CID 123742009
N-methyl-N-(2-phenylcyclopropyl)but-2-ynamide
CID 146083708
[(1S)-2-phenylcyclohexyl] acetate
CID 130428408
[(2S)-2-phenylcyclohexyl] 3-phenylprop-2-ynoate
CID 2755291
(2-phenylcyclohexyl) 3-phenylprop-2-ynoate
CID 15189887
2-phenylcyclobutane-1-carboxamide
CID 132565333
cis-(1S,2R)-2-(4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 91536738
cis-methyl (1S,2R)-2-phenylcyclobutane-1-carboxylate
CID 99991979
trans-(1R,2R)-2-(4-bromophenyl)cyclohexane-1-carboxylic acid
CID 71385887

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylcyclohexyl)but-2-yn-1-one?
The IUPAC name of 1-(2-phenylcyclohexyl)but-2-yn-1-one (CID 170051138) is 1-(2-phenylcyclohexyl)but-2-yn-1-one.
What is the SMILES notation for 1-(2-phenylcyclohexyl)but-2-yn-1-one?
The canonical SMILES for 1-(2-phenylcyclohexyl)but-2-yn-1-one is CC#CC(=O)C1CCCCC1c1ccccc1.
What is the InChIKey of 1-(2-phenylcyclohexyl)but-2-yn-1-one?
The InChIKey is WNJFKUNCQFZNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O/c1-2-8-16(17)15-12-7-6-11-14(15)13-9-4-3-5-10-13/h3-5,9-10,14-15H,6-7,11-12H2,1H3.
What are the key properties of 1-(2-phenylcyclohexyl)but-2-yn-1-one?
1-(2-phenylcyclohexyl)but-2-yn-1-one has a molecular weight of 226.32 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylcyclohexyl)but-2-yn-1-one is sourced from PubChem (CID 170051138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).