(3S,4S)-3-methyl-4-phenylpentan-2-one

C12H16O — CID 13413211

IUPAC(3S,4S)-3-methyl-4-phenylpentan-2-one
SMILESCC(=O)[C@@H](C)[C@H](C)c1ccccc1
InChIInChI=1S/C12H16O/c1-9(11(3)13)10(2)12-7-5-4-6-8-12/h4-10H,1-3H3/t9-,10-/m0/s1
InChIKeyGIMAGMSJRGGXMF-UWVGGRQHSA-N
MW176.26 g/mol
LogP3.02
Rot. Bonds3

About (3S,4S)-3-methyl-4-phenylpentan-2-one

(3S,4S)-3-methyl-4-phenylpentan-2-one (PubChem CID 13413211) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is (3S,4S)-3-methyl-4-phenylpentan-2-one.

Molecular Properties

Compound Name(3S,4S)-3-methyl-4-phenylpentan-2-one
PubChem CID13413211
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name(3S,4S)-3-methyl-4-phenylpentan-2-one
SMILESCC(=O)[C@@H](C)[C@H](C)c1ccccc1
InChIInChI=1S/C12H16O/c1-9(11(3)13)10(2)12-7-5-4-6-8-12/h4-10H,1-3H3/t9-,10-/m0/s1
InChIKeyGIMAGMSJRGGXMF-UWVGGRQHSA-N
XLogP3.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3R,4R)-3-methyl-4-phenylpentan-2-one
CID 13413213
2-methyl-3-phenylbutanoic acid
CID 29759
(3R)-2-methyl-3-phenylbutanamide
CID 140836270
2-acetyl-3-phenylbutanoic acid
CID 12561389
acetic acid;2-phenylpropane-1,1-diol
CID 57375719
2-methyl-3-phenyl-N-propan-2-ylbutanamide
CID 134975619
ethane;methyl 2-methyl-3-phenylbutanoate
CID 161408482
5-methyl-4-oxo-6-phenylheptanoic acid
CID 91535894
acetic acid;cumene
CID 172767405
bis(3-phenylbutan-2-one);2-phenylpropanoic acid
CID 143307414
(3R)-4-methyl-3-phenylpentan-2-one
CID 7018943
methyl 3-methyl-4-oxo-2-phenylpentanoate
CID 101419627

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-methyl-4-phenylpentan-2-one?
The IUPAC name of (3S,4S)-3-methyl-4-phenylpentan-2-one (CID 13413211) is (3S,4S)-3-methyl-4-phenylpentan-2-one.
What is the SMILES notation for (3S,4S)-3-methyl-4-phenylpentan-2-one?
The canonical SMILES for (3S,4S)-3-methyl-4-phenylpentan-2-one is CC(=O)[C@@H](C)[C@H](C)c1ccccc1.
What is the InChIKey of (3S,4S)-3-methyl-4-phenylpentan-2-one?
The InChIKey is GIMAGMSJRGGXMF-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H16O/c1-9(11(3)13)10(2)12-7-5-4-6-8-12/h4-10H,1-3H3/t9-,10-/m0/s1.
What are the key properties of (3S,4S)-3-methyl-4-phenylpentan-2-one?
(3S,4S)-3-methyl-4-phenylpentan-2-one has a molecular weight of 176.26 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-methyl-4-phenylpentan-2-one is sourced from PubChem (CID 13413211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).