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

C16H22O2 — CID 90089591

IUPAC4-methyl-1-[4-(2-methylpropanoyl)phenyl]pentan-3-one
SMILESCC(C)C(=O)CCc1ccc(C(=O)C(C)C)cc1
InChIInChI=1S/C16H22O2/c1-11(2)15(17)10-7-13-5-8-14(9-6-13)16(18)12(3)4/h5-6,8-9,11-12H,7,10H2,1-4H3
InChIKeyOAKCZBDJKYISCL-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.68
Rot. Bonds6

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

4-methyl-1-[4-(2-methylpropanoyl)phenyl]pentan-3-one (PubChem CID 90089591) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 4-methyl-1-[4-(2-methylpropanoyl)phenyl]pentan-3-one.

Molecular Properties

Compound Name4-methyl-1-[4-(2-methylpropanoyl)phenyl]pentan-3-one
PubChem CID90089591
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name4-methyl-1-[4-(2-methylpropanoyl)phenyl]pentan-3-one
SMILESCC(C)C(=O)CCc1ccc(C(=O)C(C)C)cc1
InChIInChI=1S/C16H22O2/c1-11(2)15(17)10-7-13-5-8-14(9-6-13)16(18)12(3)4/h5-6,8-9,11-12H,7,10H2,1-4H3
InChIKeyOAKCZBDJKYISCL-UHFFFAOYSA-N
XLogP3.68
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-methyl-3-oxopentyl)benzoic acid
CID 157191269
3-methyl-1-[4-(2-methylpropanoyl)phenyl]butan-2-one
CID 135216998
2-methyl-1-(4-propylphenyl)propan-1-one
CID 14770313
4-methyl-1-[3-(2-methylpropanoyl)phenyl]pentan-3-one
CID 155282723
2-methyl-1-(4-octadecylphenyl)propan-1-one
CID 14770317
ethane;2-methylhexan-3-one;2-methyl-1-(4-methylphenyl)propan-1-one
CID 163265020
4-methyl-1-[4-(2-methylhydrazinyl)phenyl]pentan-3-one
CID 156837078
1-[4-[[hydroxy(dimethyl)silyl]methyl]phenyl]-2-methylpropan-1-one
CID 90365044
1-(4-cyclopropyloxyphenyl)-4-methylpentan-3-one
CID 114520119
4-methyl-1-[4-(3-propoxypropyl)phenyl]pentan-3-one
CID 155189144
1-(3,4-dimethoxyphenyl)-4-methylpentan-3-one
CID 64503586
4-hydroxy-1-(4-hydroxyphenyl)pentan-3-one
CID 66769730

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[4-(2-methylpropanoyl)phenyl]pentan-3-one?
The IUPAC name of 4-methyl-1-[4-(2-methylpropanoyl)phenyl]pentan-3-one (CID 90089591) is 4-methyl-1-[4-(2-methylpropanoyl)phenyl]pentan-3-one.
What is the SMILES notation for 4-methyl-1-[4-(2-methylpropanoyl)phenyl]pentan-3-one?
The canonical SMILES for 4-methyl-1-[4-(2-methylpropanoyl)phenyl]pentan-3-one is CC(C)C(=O)CCc1ccc(C(=O)C(C)C)cc1.
What is the InChIKey of 4-methyl-1-[4-(2-methylpropanoyl)phenyl]pentan-3-one?
The InChIKey is OAKCZBDJKYISCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-11(2)15(17)10-7-13-5-8-14(9-6-13)16(18)12(3)4/h5-6,8-9,11-12H,7,10H2,1-4H3.
What are the key properties of 4-methyl-1-[4-(2-methylpropanoyl)phenyl]pentan-3-one?
4-methyl-1-[4-(2-methylpropanoyl)phenyl]pentan-3-one has a molecular weight of 246.35 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[4-(2-methylpropanoyl)phenyl]pentan-3-one is sourced from PubChem (CID 90089591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).