2-methyl-6-(4-methylphenyl)hept-2-en-4-one

C15H20O — CID 558221

IUPAC2-methyl-6-(4-methylphenyl)hept-2-en-4-one
SMILESCC(C)=CC(=O)CC(C)c1ccc(C)cc1
InChIInChI=1S/C15H20O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5-9,13H,10H2,1-4H3
InChIKeyNAAJVHHFAXWBOK-UHFFFAOYSA-N
MW216.32 g/mol
LogP4.02
Rot. Bonds4

About 2-methyl-6-(4-methylphenyl)hept-2-en-4-one

2-methyl-6-(4-methylphenyl)hept-2-en-4-one (PubChem CID 558221) has the molecular formula C15H20O and a molecular weight of 216.32 g/mol. Its IUPAC name is 2-methyl-6-(4-methylphenyl)hept-2-en-4-one.

Molecular Properties

Compound Name2-methyl-6-(4-methylphenyl)hept-2-en-4-one
PubChem CID558221
Molecular FormulaC15H20O
Molecular Weight216.32 g/mol
Exact Mass216.15
IUPAC Name2-methyl-6-(4-methylphenyl)hept-2-en-4-one
SMILESCC(C)=CC(=O)CC(C)c1ccc(C)cc1
InChIInChI=1S/C15H20O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5-9,13H,10H2,1-4H3
InChIKeyNAAJVHHFAXWBOK-UHFFFAOYSA-N
XLogP4.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(4-methylphenyl)hept-2-en-4-one?
The IUPAC name of 2-methyl-6-(4-methylphenyl)hept-2-en-4-one (CID 558221) is 2-methyl-6-(4-methylphenyl)hept-2-en-4-one.
What is the SMILES notation for 2-methyl-6-(4-methylphenyl)hept-2-en-4-one?
The canonical SMILES for 2-methyl-6-(4-methylphenyl)hept-2-en-4-one is CC(C)=CC(=O)CC(C)c1ccc(C)cc1.
What is the InChIKey of 2-methyl-6-(4-methylphenyl)hept-2-en-4-one?
The InChIKey is NAAJVHHFAXWBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5-9,13H,10H2,1-4H3.
What are the key properties of 2-methyl-6-(4-methylphenyl)hept-2-en-4-one?
2-methyl-6-(4-methylphenyl)hept-2-en-4-one has a molecular weight of 216.32 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(4-methylphenyl)hept-2-en-4-one is sourced from PubChem (CID 558221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).