diethyl 2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)butylidene]propanedioate

C21H34O4 — CID 54579175

IUPACdiethyl 2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)butylidene]propanedioate
SMILESCCOC(=O)C(=CC(C)CCC1=C(C)CCCC1(C)C)C(=O)OCC
InChIInChI=1S/C21H34O4/c1-7-24-19(22)17(20(23)25-8-2)14-15(3)11-12-18-16(4)10-9-13-21(18,5)6/h14-15H,7-13H2,1-6H3
InChIKeyCCGPWIAQUZXPGE-UHFFFAOYSA-N
MW350.50 g/mol
LogP4.98
Rot. Bonds8

About diethyl 2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)butylidene]propanedioate

diethyl 2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)butylidene]propanedioate (PubChem CID 54579175) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is diethyl 2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)butylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)butylidene]propanedioate
PubChem CID54579175
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Namediethyl 2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)butylidene]propanedioate
SMILESCCOC(=O)C(=CC(C)CCC1=C(C)CCCC1(C)C)C(=O)OCC
InChIInChI=1S/C21H34O4/c1-7-24-19(22)17(20(23)25-8-2)14-15(3)11-12-18-16(4)10-9-13-21(18,5)6/h14-15H,7-13H2,1-6H3
InChIKeyCCGPWIAQUZXPGE-UHFFFAOYSA-N
XLogP4.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)butylidene]propanedioate?
The IUPAC name of diethyl 2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)butylidene]propanedioate (CID 54579175) is diethyl 2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)butylidene]propanedioate.
What is the SMILES notation for diethyl 2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)butylidene]propanedioate?
The canonical SMILES for diethyl 2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)butylidene]propanedioate is CCOC(=O)C(=CC(C)CCC1=C(C)CCCC1(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)butylidene]propanedioate?
The InChIKey is CCGPWIAQUZXPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O4/c1-7-24-19(22)17(20(23)25-8-2)14-15(3)11-12-18-16(4)10-9-13-21(18,5)6/h14-15H,7-13H2,1-6H3.
What are the key properties of diethyl 2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)butylidene]propanedioate?
diethyl 2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)butylidene]propanedioate has a molecular weight of 350.50 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)butylidene]propanedioate is sourced from PubChem (CID 54579175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).