3-methyl-1-phenylmethoxybutan-2-one

C12H16O2 — CID 22953611

IUPAC3-methyl-1-phenylmethoxybutan-2-one
SMILESCC(C)C(=O)COCc1ccccc1
InChIInChI=1S/C12H16O2/c1-10(2)12(13)9-14-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyNJVKMHMDNRQCDW-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.43
Rot. Bonds5

About 3-methyl-1-phenylmethoxybutan-2-one

3-methyl-1-phenylmethoxybutan-2-one (PubChem CID 22953611) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 3-methyl-1-phenylmethoxybutan-2-one.

Molecular Properties

Compound Name3-methyl-1-phenylmethoxybutan-2-one
PubChem CID22953611
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name3-methyl-1-phenylmethoxybutan-2-one
SMILESCC(C)C(=O)COCc1ccccc1
InChIInChI=1S/C12H16O2/c1-10(2)12(13)9-14-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyNJVKMHMDNRQCDW-UHFFFAOYSA-N
XLogP2.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-dimethyl-1-phenylmethoxyhexane-2,4-dione
CID 11448025
benzyl 2-methyl-3-oxo-4-phenylmethoxybutanoate
CID 11045191
(3S)-4-[(4-methoxyphenyl)methoxy]-3-methyl-1-phenylmethoxybutan-2-one
CID 10860440
acetic acid;phenylmethoxymethylbenzene
CID 175214238
2-phenylmethoxy-1-(2-propan-2-ylphenyl)ethanone
CID 146007162
sodium;hydride;2-phenylmethoxyacetic acid
CID 174345523
N-[(2S)-butan-2-yl]-2-phenylmethoxyacetamide
CID 95358537
ethyl 3-oxo-4-phenylmethoxy-2-(2-phenylmethoxyethyl)butanoate
CID 146186329
(3S,4R,5R)-6,6-dimethoxy-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one
CID 10531373
2,3-dimethyl-4-phenylmethoxybutanoic acid
CID 85340536
1-(methylamino)-3-phenylmethoxypropan-2-one
CID 143048834
methyl 3-oxo-4-phenylmethoxybutanoate
CID 12768799

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-phenylmethoxybutan-2-one?
The IUPAC name of 3-methyl-1-phenylmethoxybutan-2-one (CID 22953611) is 3-methyl-1-phenylmethoxybutan-2-one.
What is the SMILES notation for 3-methyl-1-phenylmethoxybutan-2-one?
The canonical SMILES for 3-methyl-1-phenylmethoxybutan-2-one is CC(C)C(=O)COCc1ccccc1.
What is the InChIKey of 3-methyl-1-phenylmethoxybutan-2-one?
The InChIKey is NJVKMHMDNRQCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-10(2)12(13)9-14-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 3-methyl-1-phenylmethoxybutan-2-one?
3-methyl-1-phenylmethoxybutan-2-one has a molecular weight of 192.26 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-phenylmethoxybutan-2-one is sourced from PubChem (CID 22953611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).