(4S,5S)-4-methyl-5-phenylhexan-2-one

C13H18O — CID 102392446

IUPAC(4S,5S)-4-methyl-5-phenylhexan-2-one
SMILESCC(=O)C[C@H](C)[C@H](C)c1ccccc1
InChIInChI=1S/C13H18O/c1-10(9-11(2)14)12(3)13-7-5-4-6-8-13/h4-8,10,12H,9H2,1-3H3/t10-,12-/m0/s1
InChIKeyMQHVOHNWLPQBRM-JQWIXIFHSA-N
MW190.29 g/mol
LogP3.41
Rot. Bonds4

About (4S,5S)-4-methyl-5-phenylhexan-2-one

(4S,5S)-4-methyl-5-phenylhexan-2-one (PubChem CID 102392446) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is (4S,5S)-4-methyl-5-phenylhexan-2-one.

Molecular Properties

Compound Name(4S,5S)-4-methyl-5-phenylhexan-2-one
PubChem CID102392446
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name(4S,5S)-4-methyl-5-phenylhexan-2-one
SMILESCC(=O)C[C@H](C)[C@H](C)c1ccccc1
InChIInChI=1S/C13H18O/c1-10(9-11(2)14)12(3)13-7-5-4-6-8-13/h4-8,10,12H,9H2,1-3H3/t10-,12-/m0/s1
InChIKeyMQHVOHNWLPQBRM-JQWIXIFHSA-N
XLogP3.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (4S,5S)-4-methyl-5-phenylhexan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-4-hydroxy-4-phenylbutan-2-one
CID 10888260
(4S)-4-bromo-4-phenylbutan-2-one
CID 155045363
4-phenyl-4-phosphanylbutan-2-one
CID 175348302
(3R,4R)-3-methyl-4-phenylpentan-2-one
CID 13413213
acetic acid;2-phenylpropane-1,1-diol
CID 57375719
(3S,4S)-3-methyl-4-phenylpentan-2-one
CID 13413211
(4R)-5-fluoro-4-phenylpentan-2-one
CID 101477163
[(2R,3S)-3-methylpentan-2-yl]benzene
CID 142488362
2-(1-phenylethyl)butanedioic acid
CID 2837676
3-methyl-4-(4-methylphenyl)pentanoic acid
CID 24973489
1-(3,5-dimethylhex-5-en-2-yl)-4-phenylbenzene
CID 123940335
2-methyl-3-phenylbutanoic acid
CID 29759

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-methyl-5-phenylhexan-2-one?
The IUPAC name of (4S,5S)-4-methyl-5-phenylhexan-2-one (CID 102392446) is (4S,5S)-4-methyl-5-phenylhexan-2-one.
What is the SMILES notation for (4S,5S)-4-methyl-5-phenylhexan-2-one?
The canonical SMILES for (4S,5S)-4-methyl-5-phenylhexan-2-one is CC(=O)C[C@H](C)[C@H](C)c1ccccc1.
What is the InChIKey of (4S,5S)-4-methyl-5-phenylhexan-2-one?
The InChIKey is MQHVOHNWLPQBRM-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H18O/c1-10(9-11(2)14)12(3)13-7-5-4-6-8-13/h4-8,10,12H,9H2,1-3H3/t10-,12-/m0/s1.
What are the key properties of (4S,5S)-4-methyl-5-phenylhexan-2-one?
(4S,5S)-4-methyl-5-phenylhexan-2-one has a molecular weight of 190.29 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-methyl-5-phenylhexan-2-one is sourced from PubChem (CID 102392446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).