4-phenylhexan-2-one

C12H16O — CID 10997581

IUPAC4-phenylhexan-2-one
SMILESCCC(CC(C)=O)c1ccccc1
InChIInChI=1S/C12H16O/c1-3-11(9-10(2)13)12-7-5-4-6-8-12/h4-8,11H,3,9H2,1-2H3
InChIKeyBIKATTRGTKYSNK-UHFFFAOYSA-N
MW176.26 g/mol
LogP3.16
Rot. Bonds4

About 4-phenylhexan-2-one

4-phenylhexan-2-one (PubChem CID 10997581) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 4-phenylhexan-2-one.

Molecular Properties

Compound Name4-phenylhexan-2-one
PubChem CID10997581
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name4-phenylhexan-2-one
SMILESCCC(CC(C)=O)c1ccccc1
InChIInChI=1S/C12H16O/c1-3-11(9-10(2)13)12-7-5-4-6-8-12/h4-8,11H,3,9H2,1-2H3
InChIKeyBIKATTRGTKYSNK-UHFFFAOYSA-N
XLogP3.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-phenylhexan-2-one?
The IUPAC name of 4-phenylhexan-2-one (CID 10997581) is 4-phenylhexan-2-one.
What is the SMILES notation for 4-phenylhexan-2-one?
The canonical SMILES for 4-phenylhexan-2-one is CCC(CC(C)=O)c1ccccc1.
What is the InChIKey of 4-phenylhexan-2-one?
The InChIKey is BIKATTRGTKYSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-3-11(9-10(2)13)12-7-5-4-6-8-12/h4-8,11H,3,9H2,1-2H3.
What are the key properties of 4-phenylhexan-2-one?
4-phenylhexan-2-one has a molecular weight of 176.26 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylhexan-2-one is sourced from PubChem (CID 10997581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).