(5S)-5-phenylhexan-3-one

C12H16O — CID 95003680

IUPAC(5S)-5-phenylhexan-3-one
SMILESCCC(=O)C[C@H](C)c1ccccc1
InChIInChI=1S/C12H16O/c1-3-12(13)9-10(2)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3/t10-/m0/s1
InChIKeyVCWZPQLAWHWVGK-JTQLQIEISA-N
MW176.26 g/mol
LogP3.16
Rot. Bonds4

About (5S)-5-phenylhexan-3-one

(5S)-5-phenylhexan-3-one (PubChem CID 95003680) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is (5S)-5-phenylhexan-3-one.

Molecular Properties

Compound Name(5S)-5-phenylhexan-3-one
PubChem CID95003680
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name(5S)-5-phenylhexan-3-one
SMILESCCC(=O)C[C@H](C)c1ccccc1
InChIInChI=1S/C12H16O/c1-3-12(13)9-10(2)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3/t10-/m0/s1
InChIKeyVCWZPQLAWHWVGK-JTQLQIEISA-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 (5S)-5-phenylhexan-3-one?
The IUPAC name of (5S)-5-phenylhexan-3-one (CID 95003680) is (5S)-5-phenylhexan-3-one.
What is the SMILES notation for (5S)-5-phenylhexan-3-one?
The canonical SMILES for (5S)-5-phenylhexan-3-one is CCC(=O)C[C@H](C)c1ccccc1.
What is the InChIKey of (5S)-5-phenylhexan-3-one?
The InChIKey is VCWZPQLAWHWVGK-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16O/c1-3-12(13)9-10(2)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3/t10-/m0/s1.
What are the key properties of (5S)-5-phenylhexan-3-one?
(5S)-5-phenylhexan-3-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 (5S)-5-phenylhexan-3-one is sourced from PubChem (CID 95003680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).