4-methyl-1-(2-methylphenyl)heptan-3-one

C15H22O — CID 107891244

IUPAC4-methyl-1-(2-methylphenyl)heptan-3-one
SMILESCCCC(C)C(=O)CCc1ccccc1C
InChIInChI=1S/C15H22O/c1-4-7-13(3)15(16)11-10-14-9-6-5-8-12(14)2/h5-6,8-9,13H,4,7,10-11H2,1-3H3
InChIKeyBQNKNIOBHKMFOX-UHFFFAOYSA-N
MW218.34 g/mol
LogP3.93
Rot. Bonds6

About 4-methyl-1-(2-methylphenyl)heptan-3-one

4-methyl-1-(2-methylphenyl)heptan-3-one (PubChem CID 107891244) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is 4-methyl-1-(2-methylphenyl)heptan-3-one.

Molecular Properties

Compound Name4-methyl-1-(2-methylphenyl)heptan-3-one
PubChem CID107891244
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name4-methyl-1-(2-methylphenyl)heptan-3-one
SMILESCCCC(C)C(=O)CCc1ccccc1C
InChIInChI=1S/C15H22O/c1-4-7-13(3)15(16)11-10-14-9-6-5-8-12(14)2/h5-6,8-9,13H,4,7,10-11H2,1-3H3
InChIKeyBQNKNIOBHKMFOX-UHFFFAOYSA-N
XLogP3.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-methyl-1-(2-methylphenyl)octan-3-one
CID 105091409
2-methyl-5-(2-methylphenyl)-3-oxopentanenitrile
CID 62366054
1,5-bis(2-methylphenyl)pentan-3-one
CID 15191871
N-(2-bromopentyl)-3-(2-methylphenyl)propanamide
CID 113496509
N,N,2-trimethyl-4-(2-methylphenyl)butanamide
CID 155475611
4-methyl-1-(2-methylphenyl)heptan-3-ol
CID 107894629
4-amino-3-methyl-1-(2-methylphenyl)butan-2-one
CID 116564539
N-(1-bromopropan-2-yl)-N-methyl-3-(2-methylphenyl)propanamide
CID 104555951
ethyl (2S)-2-methyl-3-(2-methylphenyl)propanoate
CID 125424870
3-(2-methylphenyl)-N-(2-methylpropyl)propanamide
CID 63283832
3-(aminomethyl)-1-(2-methylphenyl)hexan-2-one
CID 116574564
4-methyl-1-pyridin-3-ylheptan-3-one
CID 107891307

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2-methylphenyl)heptan-3-one?
The IUPAC name of 4-methyl-1-(2-methylphenyl)heptan-3-one (CID 107891244) is 4-methyl-1-(2-methylphenyl)heptan-3-one.
What is the SMILES notation for 4-methyl-1-(2-methylphenyl)heptan-3-one?
The canonical SMILES for 4-methyl-1-(2-methylphenyl)heptan-3-one is CCCC(C)C(=O)CCc1ccccc1C.
What is the InChIKey of 4-methyl-1-(2-methylphenyl)heptan-3-one?
The InChIKey is BQNKNIOBHKMFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O/c1-4-7-13(3)15(16)11-10-14-9-6-5-8-12(14)2/h5-6,8-9,13H,4,7,10-11H2,1-3H3.
What are the key properties of 4-methyl-1-(2-methylphenyl)heptan-3-one?
4-methyl-1-(2-methylphenyl)heptan-3-one has a molecular weight of 218.34 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2-methylphenyl)heptan-3-one is sourced from PubChem (CID 107891244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).