3-methoxy-1-(3-methylphenyl)butan-2-one

C12H16O2 — CID 79616168

IUPAC3-methoxy-1-(3-methylphenyl)butan-2-one
SMILESCOC(C)C(=O)Cc1cccc(C)c1
InChIInChI=1S/C12H16O2/c1-9-5-4-6-11(7-9)8-12(13)10(2)14-3/h4-7,10H,8H2,1-3H3
InChIKeyCHAFLVGZAZNVBP-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.14
Rot. Bonds4

About 3-methoxy-1-(3-methylphenyl)butan-2-one

3-methoxy-1-(3-methylphenyl)butan-2-one (PubChem CID 79616168) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 3-methoxy-1-(3-methylphenyl)butan-2-one.

Molecular Properties

Compound Name3-methoxy-1-(3-methylphenyl)butan-2-one
PubChem CID79616168
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name3-methoxy-1-(3-methylphenyl)butan-2-one
SMILESCOC(C)C(=O)Cc1cccc(C)c1
InChIInChI=1S/C12H16O2/c1-9-5-4-6-11(7-9)8-12(13)10(2)14-3/h4-7,10H,8H2,1-3H3
InChIKeyCHAFLVGZAZNVBP-UHFFFAOYSA-N
XLogP2.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-methoxy-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 79617609
3-methyl-1-(3-methylphenyl)pentan-2-one
CID 62388886
tert-butyl 2-methyl-4-(3-methylphenyl)-3-oxobutanoate
CID 66337976
1-ethoxy-1-hydroxy-3-(3-methylphenyl)propan-2-one
CID 129106791
2-[2-(3-methylphenyl)acetyl]propanedinitrile
CID 123474618
2-[[2-(3-methylphenyl)acetyl]amino]propanoic acid
CID 62390110
methyl 2-[(3-methylphenyl)methylamino]propanoate
CID 60691173
N-(2-bromopropyl)-2-(3-methylphenyl)acetamide
CID 114308603
azanium 2-(3-methylphenyl)acetate
CID 141323779
methyl 2-hydroxy-3-[[2-(3-methylphenyl)acetyl]amino]propanoate
CID 103879292
N-(2-amino-3-hydroxybutyl)-2-(3-methylphenyl)acetamide
CID 64540830
(2S,3S)-3-methyl-2-[[2-(3-methylphenyl)acetyl]amino]pentanoic acid
CID 55067991

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-(3-methylphenyl)butan-2-one?
The IUPAC name of 3-methoxy-1-(3-methylphenyl)butan-2-one (CID 79616168) is 3-methoxy-1-(3-methylphenyl)butan-2-one.
What is the SMILES notation for 3-methoxy-1-(3-methylphenyl)butan-2-one?
The canonical SMILES for 3-methoxy-1-(3-methylphenyl)butan-2-one is COC(C)C(=O)Cc1cccc(C)c1.
What is the InChIKey of 3-methoxy-1-(3-methylphenyl)butan-2-one?
The InChIKey is CHAFLVGZAZNVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-9-5-4-6-11(7-9)8-12(13)10(2)14-3/h4-7,10H,8H2,1-3H3.
What are the key properties of 3-methoxy-1-(3-methylphenyl)butan-2-one?
3-methoxy-1-(3-methylphenyl)butan-2-one has a molecular weight of 192.26 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-(3-methylphenyl)butan-2-one is sourced from PubChem (CID 79616168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).