3-methyl-5-phenylhexan-2-one

C13H18O — CID 22898138

IUPAC3-methyl-5-phenylhexan-2-one
SMILESCC(=O)C(C)CC(C)c1ccccc1
InChIInChI=1S/C13H18O/c1-10(12(3)14)9-11(2)13-7-5-4-6-8-13/h4-8,10-11H,9H2,1-3H3
InChIKeyYYYBHOPSISSMSV-UHFFFAOYSA-N
MW190.29 g/mol
LogP3.41
Rot. Bonds4

About 3-methyl-5-phenylhexan-2-one

3-methyl-5-phenylhexan-2-one (PubChem CID 22898138) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 3-methyl-5-phenylhexan-2-one.

Molecular Properties

Compound Name3-methyl-5-phenylhexan-2-one
PubChem CID22898138
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name3-methyl-5-phenylhexan-2-one
SMILESCC(=O)C(C)CC(C)c1ccccc1
InChIInChI=1S/C13H18O/c1-10(12(3)14)9-11(2)13-7-5-4-6-8-13/h4-8,10-11H,9H2,1-3H3
InChIKeyYYYBHOPSISSMSV-UHFFFAOYSA-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

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Related Compounds

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3-phenylbutane-1,1-diol
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(4R)-4-methyl-1,1-diphenylhexane-2,5-dione
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[(2S)-2-phenylpropyl] acetate
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CID 21184937
(3S)-3-phenylbutanoate
CID 6950118
(4R)-2-methyl-6-phenylheptan-4-ol
CID 135043417
benzyl (2S,4R)-2,4-dimethyl-5-oxohexanoate
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methyl 4-phenyl-2-(prop-2-enylamino)pentanoate
CID 62353675

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-phenylhexan-2-one?
The IUPAC name of 3-methyl-5-phenylhexan-2-one (CID 22898138) is 3-methyl-5-phenylhexan-2-one.
What is the SMILES notation for 3-methyl-5-phenylhexan-2-one?
The canonical SMILES for 3-methyl-5-phenylhexan-2-one is CC(=O)C(C)CC(C)c1ccccc1.
What is the InChIKey of 3-methyl-5-phenylhexan-2-one?
The InChIKey is YYYBHOPSISSMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O/c1-10(12(3)14)9-11(2)13-7-5-4-6-8-13/h4-8,10-11H,9H2,1-3H3.
What are the key properties of 3-methyl-5-phenylhexan-2-one?
3-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 3-methyl-5-phenylhexan-2-one is sourced from PubChem (CID 22898138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).