3-methyl-6-phenylhexan-2-one

C13H18O — CID 59396975

IUPAC3-methyl-6-phenylhexan-2-one
SMILESCC(=O)C(C)CCCc1ccccc1
InChIInChI=1S/C13H18O/c1-11(12(2)14)7-6-10-13-8-4-3-5-9-13/h3-5,8-9,11H,6-7,10H2,1-2H3
InChIKeyNWSNDYXHDTUZBG-UHFFFAOYSA-N
MW190.29 g/mol
LogP3.23
Rot. Bonds5

About 3-methyl-6-phenylhexan-2-one

3-methyl-6-phenylhexan-2-one (PubChem CID 59396975) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 3-methyl-6-phenylhexan-2-one.

Molecular Properties

Compound Name3-methyl-6-phenylhexan-2-one
PubChem CID59396975
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name3-methyl-6-phenylhexan-2-one
SMILESCC(=O)C(C)CCCc1ccccc1
InChIInChI=1S/C13H18O/c1-11(12(2)14)7-6-10-13-8-4-3-5-9-13/h3-5,8-9,11H,6-7,10H2,1-2H3
InChIKeyNWSNDYXHDTUZBG-UHFFFAOYSA-N
XLogP3.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 56631136
(1-acetyloxy-4-phenylbutyl) acetate
CID 15889700
(2R)-2-(ethylamino)-5-phenylpentanoic acid
CID 151918023
3-[hydroxy(phenyl)methyl]-6-phenylhexan-2-one
CID 139254931
bis[(3R)-3-methyl-2-oxo-6-phenylhexoxy]-oxophosphanium
CID 175036610
2-methyl-4-phenylbutanoic acid
CID 66896591
2-methyl-7-phenylheptane-3,4-diol
CID 103456597
(2S,3R)-3-hydroxy-2-methyl-7-phenylheptanoic acid
CID 57188911
[(2R)-5-phenylpentan-2-yl]urea
CID 70818024
(3S)-1-dimethoxyphosphoryl-3-methyl-6-phenylhexan-2-one
CID 90054415
2-methyl-5-(4-phenylmethoxyphenyl)pentanoic acid
CID 175893431
(2S)-2-acetamido-7-phenylheptanoic acid
CID 129362724

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-phenylhexan-2-one?
The IUPAC name of 3-methyl-6-phenylhexan-2-one (CID 59396975) is 3-methyl-6-phenylhexan-2-one.
What is the SMILES notation for 3-methyl-6-phenylhexan-2-one?
The canonical SMILES for 3-methyl-6-phenylhexan-2-one is CC(=O)C(C)CCCc1ccccc1.
What is the InChIKey of 3-methyl-6-phenylhexan-2-one?
The InChIKey is NWSNDYXHDTUZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O/c1-11(12(2)14)7-6-10-13-8-4-3-5-9-13/h3-5,8-9,11H,6-7,10H2,1-2H3.
What are the key properties of 3-methyl-6-phenylhexan-2-one?
3-methyl-6-phenylhexan-2-one has a molecular weight of 190.29 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-phenylhexan-2-one is sourced from PubChem (CID 59396975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).