1-phenylbutan-2-one

C10H12O — CID 13879

IUPAC1-phenylbutan-2-one
SMILESCCC(=O)Cc1ccccc1
InChIInChI=1S/C10H12O/c1-2-10(11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyGKDLTXYXODKDEA-UHFFFAOYSA-N
MW148.20 g/mol
LogP2.21
Rot. Bonds3

About 1-phenylbutan-2-one

1-phenylbutan-2-one (PubChem CID 13879) has the molecular formula C10H12O and a molecular weight of 148.20 g/mol. Its IUPAC name is 1-phenylbutan-2-one.

Molecular Properties

Compound Name1-phenylbutan-2-one
PubChem CID13879
Molecular FormulaC10H12O
Molecular Weight148.20 g/mol
Exact Mass148.09
IUPAC Name1-phenylbutan-2-one
SMILESCCC(=O)Cc1ccccc1
InChIInChI=1S/C10H12O/c1-2-10(11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyGKDLTXYXODKDEA-UHFFFAOYSA-N
XLogP2.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.20
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Benzophenone
CID 3102
Acetophenone
CID 7410
Phenylacetaldehyde
CID 998
Benzylideneacetone
CID 637759
alpha-Hexylcinnamaldehyde
CID 1550884
1-Phenyl-1-propanone
CID 7148
Chalcone
CID 637760
Benzenepropanal
CID 7707
Benzyl acetone
CID 17355
1-Phenyl-1,2-propanedione
CID 11363
2-Phenylpropanal
CID 7146
Benzil
CID 8651

Frequently Asked Questions

What is the IUPAC name of 1-phenylbutan-2-one?
The IUPAC name of 1-phenylbutan-2-one (CID 13879) is 1-phenylbutan-2-one.
What is the SMILES notation for 1-phenylbutan-2-one?
The canonical SMILES for 1-phenylbutan-2-one is CCC(=O)Cc1ccccc1.
What is the InChIKey of 1-phenylbutan-2-one?
The InChIKey is GKDLTXYXODKDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O/c1-2-10(11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3.
What are the key properties of 1-phenylbutan-2-one?
1-phenylbutan-2-one has a molecular weight of 148.20 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylbutan-2-one is sourced from PubChem (CID 13879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).