1-(3,4-dimethylphenyl)-5-methylhex-5-en-2-one

C15H20O — CID 114473536

IUPAC1-(3,4-dimethylphenyl)-5-methylhex-5-en-2-one
SMILESC=C(C)CCC(=O)Cc1ccc(C)c(C)c1
InChIInChI=1S/C15H20O/c1-11(2)5-8-15(16)10-14-7-6-12(3)13(4)9-14/h6-7,9H,1,5,8,10H2,2-4H3
InChIKeyFPGBQCORWVLKFD-UHFFFAOYSA-N
MW216.32 g/mol
LogP3.77
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-5-methylhex-5-en-2-one

1-(3,4-dimethylphenyl)-5-methylhex-5-en-2-one (PubChem CID 114473536) has the molecular formula C15H20O and a molecular weight of 216.32 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-5-methylhex-5-en-2-one.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-5-methylhex-5-en-2-one
PubChem CID114473536
Molecular FormulaC15H20O
Molecular Weight216.32 g/mol
Exact Mass216.15
IUPAC Name1-(3,4-dimethylphenyl)-5-methylhex-5-en-2-one
SMILESC=C(C)CCC(=O)Cc1ccc(C)c(C)c1
InChIInChI=1S/C15H20O/c1-11(2)5-8-15(16)10-14-7-6-12(3)13(4)9-14/h6-7,9H,1,5,8,10H2,2-4H3
InChIKeyFPGBQCORWVLKFD-UHFFFAOYSA-N
XLogP3.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3,4-dimethylphenyl)-5-methylhex-5-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-dichlorophenyl)-5-methylhex-5-en-2-one
CID 114473519
1-(3,4-dimethylphenyl)-5,5-dimethylhexan-2-one
CID 62901853
1-(3,5-difluorophenyl)-5-methylhex-5-en-2-one
CID 114473505
5-methyl-1-(2-methylphenyl)hex-5-en-2-one
CID 114473510
[2-acetyloxy-4-[5-(3,4-dimethylphenyl)-4-oxopentyl]phenyl] acetate
CID 58348906
4-amino-1-(3,4-dimethylphenyl)-4-methylpentan-2-one
CID 116581156
5-amino-1-(3,4-dimethylphenyl)-5-phenylpentan-2-one
CID 116570888
5-(2-aminoethyl)-1-(3,4-dimethylphenyl)octan-2-one
CID 116582921
N-(2-chloroprop-2-enyl)-2-(3,4-dimethylphenyl)acetamide
CID 115636641
1-(3-bromophenyl)-3-(3,4-dimethylphenyl)propan-2-one
CID 55186208
1-(4-hydroxy-3-methylphenyl)pentan-2-one
CID 118271317
1-(3,4-dimethylphenyl)-3-propylsulfanylpropan-2-one
CID 65129763

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-5-methylhex-5-en-2-one?
The IUPAC name of 1-(3,4-dimethylphenyl)-5-methylhex-5-en-2-one (CID 114473536) is 1-(3,4-dimethylphenyl)-5-methylhex-5-en-2-one.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-5-methylhex-5-en-2-one?
The canonical SMILES for 1-(3,4-dimethylphenyl)-5-methylhex-5-en-2-one is C=C(C)CCC(=O)Cc1ccc(C)c(C)c1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-5-methylhex-5-en-2-one?
The InChIKey is FPGBQCORWVLKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O/c1-11(2)5-8-15(16)10-14-7-6-12(3)13(4)9-14/h6-7,9H,1,5,8,10H2,2-4H3.
What are the key properties of 1-(3,4-dimethylphenyl)-5-methylhex-5-en-2-one?
1-(3,4-dimethylphenyl)-5-methylhex-5-en-2-one has a molecular weight of 216.32 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-5-methylhex-5-en-2-one is sourced from PubChem (CID 114473536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).