(1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl) 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate

C20H26O6 — CID 146404408

IUPAC(1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl) 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
SMILESC=C(C)C1C=CC(C)(OC(=O)CC(=O)CC2=CC(=O)OC(C)(C)O2)CC1
InChIInChI=1S/C20H26O6/c1-13(2)14-6-8-20(5,9-7-14)26-17(22)11-15(21)10-16-12-18(23)25-19(3,4)24-16/h6,8,12,14H,1,7,9-11H2,2-5H3
InChIKeyYAVKNPWDNCCPBR-UHFFFAOYSA-N
MW362.42 g/mol
LogP3.37
Rot. Bonds6

About (1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl) 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate

(1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl) 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate (PubChem CID 146404408) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is (1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl) 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate.

Molecular Properties

Compound Name(1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl) 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
PubChem CID146404408
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name(1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl) 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
SMILESC=C(C)C1C=CC(C)(OC(=O)CC(=O)CC2=CC(=O)OC(C)(C)O2)CC1
InChIInChI=1S/C20H26O6/c1-13(2)14-6-8-20(5,9-7-14)26-17(22)11-15(21)10-16-12-18(23)25-19(3,4)24-16/h6,8,12,14H,1,7,9-11H2,2-5H3
InChIKeyYAVKNPWDNCCPBR-UHFFFAOYSA-N
XLogP3.37
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl) 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl) 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate?
The IUPAC name of (1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl) 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate (CID 146404408) is (1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl) 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate.
What is the SMILES notation for (1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl) 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate?
The canonical SMILES for (1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl) 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate is C=C(C)C1C=CC(C)(OC(=O)CC(=O)CC2=CC(=O)OC(C)(C)O2)CC1.
What is the InChIKey of (1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl) 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate?
The InChIKey is YAVKNPWDNCCPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O6/c1-13(2)14-6-8-20(5,9-7-14)26-17(22)11-15(21)10-16-12-18(23)25-19(3,4)24-16/h6,8,12,14H,1,7,9-11H2,2-5H3.
What are the key properties of (1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl) 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate?
(1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl) 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate has a molecular weight of 362.42 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl) 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate is sourced from PubChem (CID 146404408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).