3-methyl-1-[2-(2-oxopropyl)phenyl]butan-2-one

C14H18O2 — CID 138721805

IUPAC3-methyl-1-[2-(2-oxopropyl)phenyl]butan-2-one
SMILESCC(=O)Cc1ccccc1CC(=O)C(C)C
InChIInChI=1S/C14H18O2/c1-10(2)14(16)9-13-7-5-4-6-12(13)8-11(3)15/h4-7,10H,8-9H2,1-3H3
InChIKeyHVLNVUJWURIMTJ-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.59
Rot. Bonds5

About 3-methyl-1-[2-(2-oxopropyl)phenyl]butan-2-one

3-methyl-1-[2-(2-oxopropyl)phenyl]butan-2-one (PubChem CID 138721805) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-methyl-1-[2-(2-oxopropyl)phenyl]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[2-(2-oxopropyl)phenyl]butan-2-one
PubChem CID138721805
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name3-methyl-1-[2-(2-oxopropyl)phenyl]butan-2-one
SMILESCC(=O)Cc1ccccc1CC(=O)C(C)C
InChIInChI=1S/C14H18O2/c1-10(2)14(16)9-13-7-5-4-6-12(13)8-11(3)15/h4-7,10H,8-9H2,1-3H3
InChIKeyHVLNVUJWURIMTJ-UHFFFAOYSA-N
XLogP2.59
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-ethylphenyl)-3-methylbutan-2-one
CID 20612116
2-[2-(2-oxopropyl)phenyl]acetamide
CID 174561343
3-methyl-1-naphthalen-1-ylbutan-2-one
CID 12922161
ethane;3-methyl-1-[4-(2-oxopropyl)phenyl]butan-2-one
CID 162736960
1-[2-(methoxymethyl)phenyl]propan-2-one
CID 83874886
methyl 2-[2-(2-oxopropyl)phenyl]acetate
CID 70551388
[2-(2-oxopropyl)phenyl]-propan-2-ylphosphinic acid
CID 126564378
1-(3-methyl-2-oxobutyl)anthracene-9,10-dione
CID 143724181
N-methyl-2-(3-methyl-2-oxobutyl)benzenesulfonamide
CID 63199232
methane;3-methyl-1-pyridin-2-ylbutan-2-one
CID 159764567
1-(2-prop-1-en-2-ylphenyl)propan-2-one
CID 68638096
2-(3-methyl-2-oxobutyl)-N-propan-2-ylbenzenesulfonamide
CID 63198818

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(2-oxopropyl)phenyl]butan-2-one?
The IUPAC name of 3-methyl-1-[2-(2-oxopropyl)phenyl]butan-2-one (CID 138721805) is 3-methyl-1-[2-(2-oxopropyl)phenyl]butan-2-one.
What is the SMILES notation for 3-methyl-1-[2-(2-oxopropyl)phenyl]butan-2-one?
The canonical SMILES for 3-methyl-1-[2-(2-oxopropyl)phenyl]butan-2-one is CC(=O)Cc1ccccc1CC(=O)C(C)C.
What is the InChIKey of 3-methyl-1-[2-(2-oxopropyl)phenyl]butan-2-one?
The InChIKey is HVLNVUJWURIMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-10(2)14(16)9-13-7-5-4-6-12(13)8-11(3)15/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 3-methyl-1-[2-(2-oxopropyl)phenyl]butan-2-one?
3-methyl-1-[2-(2-oxopropyl)phenyl]butan-2-one has a molecular weight of 218.30 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(2-oxopropyl)phenyl]butan-2-one is sourced from PubChem (CID 138721805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).