2,6-dimethyl-2-(4-methylcyclohex-3-en-1-yl)-1,3-dioxin-4-one

C13H18O3 — CID 11195407

IUPAC2,6-dimethyl-2-(4-methylcyclohex-3-en-1-yl)-1,3-dioxin-4-one
SMILESCC1=CCC(C2(C)OC(=O)C=C(C)O2)CC1
InChIInChI=1S/C13H18O3/c1-9-4-6-11(7-5-9)13(3)15-10(2)8-12(14)16-13/h4,8,11H,5-7H2,1-3H3
InChIKeyKIZBLVXCGVNRPR-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.93
Rot. Bonds1

About 2,6-dimethyl-2-(4-methylcyclohex-3-en-1-yl)-1,3-dioxin-4-one

2,6-dimethyl-2-(4-methylcyclohex-3-en-1-yl)-1,3-dioxin-4-one (PubChem CID 11195407) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2,6-dimethyl-2-(4-methylcyclohex-3-en-1-yl)-1,3-dioxin-4-one.

Molecular Properties

Compound Name2,6-dimethyl-2-(4-methylcyclohex-3-en-1-yl)-1,3-dioxin-4-one
PubChem CID11195407
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2,6-dimethyl-2-(4-methylcyclohex-3-en-1-yl)-1,3-dioxin-4-one
SMILESCC1=CCC(C2(C)OC(=O)C=C(C)O2)CC1
InChIInChI=1S/C13H18O3/c1-9-4-6-11(7-5-9)13(3)15-10(2)8-12(14)16-13/h4,8,11H,5-7H2,1-3H3
InChIKeyKIZBLVXCGVNRPR-UHFFFAOYSA-N
XLogP2.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,6-dimethyl-2-(4-methylcyclohex-3-en-1-yl)-1,3-dioxin-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

6-cyclohexyl-4-methyl-2H-pyran-2-one
CID 19858323
6-Heptan-3-yl-4-methylpyran-2-one
CID 21520156
6-Cyclohexyl-3-methylpyran-2-one
CID 102261328
6-Heptyl-2,2-dimethyl-4h-1,3-dioxin-4-one
CID 85939848
2,2,5-trimethyl-6-[[(1S,5R)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]methyl]-1,3-dioxin-4-one
CID 134959657
Spiro[3'-methylcyclohexane]-1,3-dioxa-6-methylcyclohex-5-en-4-one, (2S,3'R)-
CID 574413
2-Cyclohex-3-en-1-yl-6-methyl-1,3-dioxin-4-one
CID 15038615
2,2-Dimethyl-6-pentyl-1,3-dioxin-4-one
CID 14546590
6-(2-Cyclohexylethyl)-4-methylpyran-2-one
CID 21520125
6-(Cyclohexylmethyl)-4-methylpyran-2-one
CID 21520162
(1-Acetyloxy-3,5,5-trimethylcyclohex-2-en-1-yl) acetate
CID 21565202
(2-Acetyloxy-2-bicyclo[3.1.1]hept-1(6)-enyl) acetate
CID 88783939

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-2-(4-methylcyclohex-3-en-1-yl)-1,3-dioxin-4-one?
The IUPAC name of 2,6-dimethyl-2-(4-methylcyclohex-3-en-1-yl)-1,3-dioxin-4-one (CID 11195407) is 2,6-dimethyl-2-(4-methylcyclohex-3-en-1-yl)-1,3-dioxin-4-one.
What is the SMILES notation for 2,6-dimethyl-2-(4-methylcyclohex-3-en-1-yl)-1,3-dioxin-4-one?
The canonical SMILES for 2,6-dimethyl-2-(4-methylcyclohex-3-en-1-yl)-1,3-dioxin-4-one is CC1=CCC(C2(C)OC(=O)C=C(C)O2)CC1.
What is the InChIKey of 2,6-dimethyl-2-(4-methylcyclohex-3-en-1-yl)-1,3-dioxin-4-one?
The InChIKey is KIZBLVXCGVNRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-9-4-6-11(7-5-9)13(3)15-10(2)8-12(14)16-13/h4,8,11H,5-7H2,1-3H3.
What are the key properties of 2,6-dimethyl-2-(4-methylcyclohex-3-en-1-yl)-1,3-dioxin-4-one?
2,6-dimethyl-2-(4-methylcyclohex-3-en-1-yl)-1,3-dioxin-4-one has a molecular weight of 222.28 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-2-(4-methylcyclohex-3-en-1-yl)-1,3-dioxin-4-one is sourced from PubChem (CID 11195407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).