3-methyl-1-[4-(2-methylpropanoyl)phenyl]butan-2-one

C15H20O2 — CID 135216998

IUPAC3-methyl-1-[4-(2-methylpropanoyl)phenyl]butan-2-one
SMILESCC(C)C(=O)Cc1ccc(C(=O)C(C)C)cc1
InChIInChI=1S/C15H20O2/c1-10(2)14(16)9-12-5-7-13(8-6-12)15(17)11(3)4/h5-8,10-11H,9H2,1-4H3
InChIKeyLQNICDMTBBEOOB-UHFFFAOYSA-N
MW232.32 g/mol
LogP3.29
Rot. Bonds5

About 3-methyl-1-[4-(2-methylpropanoyl)phenyl]butan-2-one

3-methyl-1-[4-(2-methylpropanoyl)phenyl]butan-2-one (PubChem CID 135216998) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is 3-methyl-1-[4-(2-methylpropanoyl)phenyl]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[4-(2-methylpropanoyl)phenyl]butan-2-one
PubChem CID135216998
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name3-methyl-1-[4-(2-methylpropanoyl)phenyl]butan-2-one
SMILESCC(C)C(=O)Cc1ccc(C(=O)C(C)C)cc1
InChIInChI=1S/C15H20O2/c1-10(2)14(16)9-12-5-7-13(8-6-12)15(17)11(3)4/h5-8,10-11H,9H2,1-4H3
InChIKeyLQNICDMTBBEOOB-UHFFFAOYSA-N
XLogP3.29
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-1-[4-(2-methylpropanoyl)phenyl]pentan-3-one
CID 90089591
4-[4-(3-methyl-2-oxobutyl)phenyl]benzoic acid
CID 82541056
2-methyl-1-(4-propylphenyl)propan-1-one
CID 14770313
ethane;3-methyl-1-[4-(2-oxopropyl)phenyl]butan-2-one
CID 162736960
1-[4-[[hydroxy(dimethyl)silyl]methyl]phenyl]-2-methylpropan-1-one
CID 90365044
[4-(3-methyl-2-oxobutyl)phenyl]boronic acid
CID 90365047
[4-(3-methyl-2-oxobutyl)phenyl] acetate
CID 129154972
3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 21016485
2-methyl-1-(4-octadecylphenyl)propan-1-one
CID 14770317
2-methyl-1-(4-sulfanylphenyl)propan-1-one
CID 13166665
ethane;2-methylhexan-3-one;2-methyl-1-(4-methylphenyl)propan-1-one
CID 163265020
ethane;[4-(3-methyl-2-oxobutyl)phenyl] acetate
CID 163399694

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(2-methylpropanoyl)phenyl]butan-2-one?
The IUPAC name of 3-methyl-1-[4-(2-methylpropanoyl)phenyl]butan-2-one (CID 135216998) is 3-methyl-1-[4-(2-methylpropanoyl)phenyl]butan-2-one.
What is the SMILES notation for 3-methyl-1-[4-(2-methylpropanoyl)phenyl]butan-2-one?
The canonical SMILES for 3-methyl-1-[4-(2-methylpropanoyl)phenyl]butan-2-one is CC(C)C(=O)Cc1ccc(C(=O)C(C)C)cc1.
What is the InChIKey of 3-methyl-1-[4-(2-methylpropanoyl)phenyl]butan-2-one?
The InChIKey is LQNICDMTBBEOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2/c1-10(2)14(16)9-12-5-7-13(8-6-12)15(17)11(3)4/h5-8,10-11H,9H2,1-4H3.
What are the key properties of 3-methyl-1-[4-(2-methylpropanoyl)phenyl]butan-2-one?
3-methyl-1-[4-(2-methylpropanoyl)phenyl]butan-2-one has a molecular weight of 232.32 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(2-methylpropanoyl)phenyl]butan-2-one is sourced from PubChem (CID 135216998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).