2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]hepta-2,5-dien-4-one

C15H22O — CID 163026418

IUPAC2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]hepta-2,5-dien-4-one
SMILESCC(C)=CC(=O)C=C(C)[C@@H]1CC=C(C)CC1
InChIInChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,9-10,14H,6-8H2,1-4H3/t14-/m1/s1
InChIKeyOJEFBZMKKJTKKK-CQSZACIVSA-N
MW218.34 g/mol
LogP4.21
Rot. Bonds3

About 2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]hepta-2,5-dien-4-one

2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]hepta-2,5-dien-4-one (PubChem CID 163026418) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is 2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]hepta-2,5-dien-4-one.

Molecular Properties

Compound Name2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]hepta-2,5-dien-4-one
PubChem CID163026418
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]hepta-2,5-dien-4-one
SMILESCC(C)=CC(=O)C=C(C)[C@@H]1CC=C(C)CC1
InChIInChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,9-10,14H,6-8H2,1-4H3/t14-/m1/s1
InChIKeyOJEFBZMKKJTKKK-CQSZACIVSA-N
XLogP4.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]hepta-2,5-dien-4-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

(E)-1-iodo-4-(4-methylcyclohex-3-en-1-yl)pent-3-en-2-one
CID 10685903
4-[(E)-1-chloroprop-1-en-2-yl]-1-methylcyclohexene
CID 127260694
1-(4-methylcyclohex-3-en-1-yl)propane-1,2-dione
CID 130027299
[(Z)-3-(4-methylcyclohex-3-en-1-yl)but-2-enyl] acetate
CID 10035971
(Z)-3-(4-methylcyclohex-3-en-1-yl)but-2-en-1-amine
CID 67319368
N-methyl-N-[3-(4-methylcyclohex-3-en-1-yl)but-2-enyl]acetamide
CID 76600076
(8R)-1,5-dimethyl-8-(6-methylhepta-2,5-dien-2-yl)cyclodeca-1,5-diene
CID 162972560
2-methyl-1-(4-methylcyclohex-3-en-1-yl)propan-1-one
CID 89484122
1-methyl-4-(6-methylhepta-2,4-dien-2-yl)cyclohexene
CID 73184988
2-[(1R,3Z,7Z)-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-1-en-1-one
CID 87760907
2-[(1R)-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-1-en-1-one
CID 90888047
ethane-1,2-diol;1-methyl-4-prop-1-en-2-ylcyclohexene
CID 67811623

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]hepta-2,5-dien-4-one?
The IUPAC name of 2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]hepta-2,5-dien-4-one (CID 163026418) is 2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]hepta-2,5-dien-4-one.
What is the SMILES notation for 2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]hepta-2,5-dien-4-one?
The canonical SMILES for 2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]hepta-2,5-dien-4-one is CC(C)=CC(=O)C=C(C)[C@@H]1CC=C(C)CC1.
What is the InChIKey of 2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]hepta-2,5-dien-4-one?
The InChIKey is OJEFBZMKKJTKKK-CQSZACIVSA-N. The full InChI is InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,9-10,14H,6-8H2,1-4H3/t14-/m1/s1.
What are the key properties of 2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]hepta-2,5-dien-4-one?
2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]hepta-2,5-dien-4-one has a molecular weight of 218.34 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]hepta-2,5-dien-4-one is sourced from PubChem (CID 163026418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).