5-methyl-1-(3-methylphenyl)heptan-3-one

C15H22O — CID 105091725

IUPAC5-methyl-1-(3-methylphenyl)heptan-3-one
SMILESCCC(C)CC(=O)CCc1cccc(C)c1
InChIInChI=1S/C15H22O/c1-4-12(2)11-15(16)9-8-14-7-5-6-13(3)10-14/h5-7,10,12H,4,8-9,11H2,1-3H3
InChIKeyNQJUHRNQGKHFEH-UHFFFAOYSA-N
MW218.34 g/mol
LogP3.93
Rot. Bonds6

About 5-methyl-1-(3-methylphenyl)heptan-3-one

5-methyl-1-(3-methylphenyl)heptan-3-one (PubChem CID 105091725) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is 5-methyl-1-(3-methylphenyl)heptan-3-one.

Molecular Properties

Compound Name5-methyl-1-(3-methylphenyl)heptan-3-one
PubChem CID105091725
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name5-methyl-1-(3-methylphenyl)heptan-3-one
SMILESCCC(C)CC(=O)CCc1cccc(C)c1
InChIInChI=1S/C15H22O/c1-4-12(2)11-15(16)9-8-14-7-5-6-13(3)10-14/h5-7,10,12H,4,8-9,11H2,1-3H3
InChIKeyNQJUHRNQGKHFEH-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

1-(3-aminophenyl)-5-methylheptan-3-one
CID 116603308
5-methyl-1-pyridin-3-ylheptan-3-one
CID 105091617
5-methyl-1-(3-methylphenoxy)heptan-3-one
CID 105091716
N,N-diethyl-3-(3-methylphenyl)propanamide
CID 60701900
1-(1-butan-2-ylpyrazol-3-yl)-4-(3-methylphenyl)butan-2-one
CID 105105474
1-(3-methylphenyl)hept-6-en-3-one
CID 105104547
N-methyl-3-(3-methylphenyl)-N-propan-2-ylpropanamide
CID 78844007
4-(3-methylphenyl)-2-oxobutanoic acid
CID 82185755
5-methyl-1-phenyloctan-3-one
CID 62622474
4-amino-1-(3-methylphenyl)pentan-2-one
CID 116555932
1-(3-chlorophenyl)-4-methylhexan-2-one
CID 62621128
1-(3-fluorophenyl)-4-methylhexan-2-one
CID 62622297

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(3-methylphenyl)heptan-3-one?
The IUPAC name of 5-methyl-1-(3-methylphenyl)heptan-3-one (CID 105091725) is 5-methyl-1-(3-methylphenyl)heptan-3-one.
What is the SMILES notation for 5-methyl-1-(3-methylphenyl)heptan-3-one?
The canonical SMILES for 5-methyl-1-(3-methylphenyl)heptan-3-one is CCC(C)CC(=O)CCc1cccc(C)c1.
What is the InChIKey of 5-methyl-1-(3-methylphenyl)heptan-3-one?
The InChIKey is NQJUHRNQGKHFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O/c1-4-12(2)11-15(16)9-8-14-7-5-6-13(3)10-14/h5-7,10,12H,4,8-9,11H2,1-3H3.
What are the key properties of 5-methyl-1-(3-methylphenyl)heptan-3-one?
5-methyl-1-(3-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 5-methyl-1-(3-methylphenyl)heptan-3-one is sourced from PubChem (CID 105091725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).