4-phenylbutan-2-one

C10H12O — CID 17355

IUPAC4-phenylbutan-2-one
SMILESCC(=O)CCc1ccccc1
InChIInChI=1S/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyAKGGYBADQZYZPD-UHFFFAOYSA-N
MW148.20 g/mol
LogP2.21
Rot. Bonds3

About 4-phenylbutan-2-one

4-phenylbutan-2-one (PubChem CID 17355) has the molecular formula C10H12O and a molecular weight of 148.20 g/mol. Its IUPAC name is 4-phenylbutan-2-one.

Molecular Properties

Compound Name4-phenylbutan-2-one
PubChem CID17355
Molecular FormulaC10H12O
Molecular Weight148.20 g/mol
Exact Mass148.09
IUPAC Name4-phenylbutan-2-one
SMILESCC(=O)CCc1ccccc1
InChIInChI=1S/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyAKGGYBADQZYZPD-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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Frequently Asked Questions

What is the IUPAC name of 4-phenylbutan-2-one?
The IUPAC name of 4-phenylbutan-2-one (CID 17355) is 4-phenylbutan-2-one.
What is the SMILES notation for 4-phenylbutan-2-one?
The canonical SMILES for 4-phenylbutan-2-one is CC(=O)CCc1ccccc1.
What is the InChIKey of 4-phenylbutan-2-one?
The InChIKey is AKGGYBADQZYZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3.
What are the key properties of 4-phenylbutan-2-one?
4-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 4-phenylbutan-2-one is sourced from PubChem (CID 17355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).