6-methyl-1-(2-methylphenyl)hept-6-en-3-one

C15H20O — CID 105129887

IUPAC6-methyl-1-(2-methylphenyl)hept-6-en-3-one
SMILESC=C(C)CCC(=O)CCc1ccccc1C
InChIInChI=1S/C15H20O/c1-12(2)8-10-15(16)11-9-14-7-5-4-6-13(14)3/h4-7H,1,8-11H2,2-3H3
InChIKeyATIBPRDQGBGUJR-UHFFFAOYSA-N
MW216.32 g/mol
LogP3.85
Rot. Bonds6

About 6-methyl-1-(2-methylphenyl)hept-6-en-3-one

6-methyl-1-(2-methylphenyl)hept-6-en-3-one (PubChem CID 105129887) has the molecular formula C15H20O and a molecular weight of 216.32 g/mol. Its IUPAC name is 6-methyl-1-(2-methylphenyl)hept-6-en-3-one.

Molecular Properties

Compound Name6-methyl-1-(2-methylphenyl)hept-6-en-3-one
PubChem CID105129887
Molecular FormulaC15H20O
Molecular Weight216.32 g/mol
Exact Mass216.15
IUPAC Name6-methyl-1-(2-methylphenyl)hept-6-en-3-one
SMILESC=C(C)CCC(=O)CCc1ccccc1C
InChIInChI=1S/C15H20O/c1-12(2)8-10-15(16)11-9-14-7-5-4-6-13(14)3/h4-7H,1,8-11H2,2-3H3
InChIKeyATIBPRDQGBGUJR-UHFFFAOYSA-N
XLogP3.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,5-bis(2-methylphenyl)pentan-3-one
CID 15191871
5-methyl-1-(2-methylphenyl)hex-5-en-2-one
CID 114473510
ethyl 6-(2-methylphenyl)-4-oxohexanoate
CID 63900705
1-(3-bromobut-3-enyl)-2-methylbenzene
CID 24721733
1-(2-methylphenyl)hept-6-yn-3-one
CID 105100824
1-methyl-2-[2-(2-methylphenyl)ethyl]benzene;2-methylprop-2-en-1-ol
CID 169131564
1-(3,5-difluorophenyl)-4-(2-methylphenyl)butan-2-one
CID 105412208
1-(2-methylphenyl)hept-5-yn-3-one
CID 105084145
1-(3,6-dimethylhept-6-enyl)-2-methylbenzene
CID 176975448
4-(2-methylphenyl)-1-(3-methylphenyl)butan-2-one
CID 55067851
1-cyclobutyl-4-(2-methylphenyl)butan-2-one
CID 105102936
N-(1-bromo-2-methylpropan-2-yl)-3-(2-methylphenyl)propanamide
CID 114307883

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-(2-methylphenyl)hept-6-en-3-one?
The IUPAC name of 6-methyl-1-(2-methylphenyl)hept-6-en-3-one (CID 105129887) is 6-methyl-1-(2-methylphenyl)hept-6-en-3-one.
What is the SMILES notation for 6-methyl-1-(2-methylphenyl)hept-6-en-3-one?
The canonical SMILES for 6-methyl-1-(2-methylphenyl)hept-6-en-3-one is C=C(C)CCC(=O)CCc1ccccc1C.
What is the InChIKey of 6-methyl-1-(2-methylphenyl)hept-6-en-3-one?
The InChIKey is ATIBPRDQGBGUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O/c1-12(2)8-10-15(16)11-9-14-7-5-4-6-13(14)3/h4-7H,1,8-11H2,2-3H3.
What are the key properties of 6-methyl-1-(2-methylphenyl)hept-6-en-3-one?
6-methyl-1-(2-methylphenyl)hept-6-en-3-one has a molecular weight of 216.32 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-(2-methylphenyl)hept-6-en-3-one is sourced from PubChem (CID 105129887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).