diethyl 4,4-dimethyl-3-prop-1-en-2-ylcyclohexane-1,1-dicarboxylate

C17H28O4 — CID 101426456

IUPACdiethyl 4,4-dimethyl-3-prop-1-en-2-ylcyclohexane-1,1-dicarboxylate
SMILESC=C(C)C1CC(C(=O)OCC)(C(=O)OCC)CCC1(C)C
InChIInChI=1S/C17H28O4/c1-7-20-14(18)17(15(19)21-8-2)10-9-16(5,6)13(11-17)12(3)4/h13H,3,7-11H2,1-2,4-6H3
InChIKeyQOOUWGXQLLZHQM-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.50
Rot. Bonds5

About diethyl 4,4-dimethyl-3-prop-1-en-2-ylcyclohexane-1,1-dicarboxylate

diethyl 4,4-dimethyl-3-prop-1-en-2-ylcyclohexane-1,1-dicarboxylate (PubChem CID 101426456) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is diethyl 4,4-dimethyl-3-prop-1-en-2-ylcyclohexane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 4,4-dimethyl-3-prop-1-en-2-ylcyclohexane-1,1-dicarboxylate
PubChem CID101426456
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Namediethyl 4,4-dimethyl-3-prop-1-en-2-ylcyclohexane-1,1-dicarboxylate
SMILESC=C(C)C1CC(C(=O)OCC)(C(=O)OCC)CCC1(C)C
InChIInChI=1S/C17H28O4/c1-7-20-14(18)17(15(19)21-8-2)10-9-16(5,6)13(11-17)12(3)4/h13H,3,7-11H2,1-2,4-6H3
InChIKeyQOOUWGXQLLZHQM-UHFFFAOYSA-N
XLogP3.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.50
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'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 4,4-dimethyl-3-prop-1-en-2-ylcyclohexane-1,1-dicarboxylate?
The IUPAC name of diethyl 4,4-dimethyl-3-prop-1-en-2-ylcyclohexane-1,1-dicarboxylate (CID 101426456) is diethyl 4,4-dimethyl-3-prop-1-en-2-ylcyclohexane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 4,4-dimethyl-3-prop-1-en-2-ylcyclohexane-1,1-dicarboxylate?
The canonical SMILES for diethyl 4,4-dimethyl-3-prop-1-en-2-ylcyclohexane-1,1-dicarboxylate is C=C(C)C1CC(C(=O)OCC)(C(=O)OCC)CCC1(C)C.
What is the InChIKey of diethyl 4,4-dimethyl-3-prop-1-en-2-ylcyclohexane-1,1-dicarboxylate?
The InChIKey is QOOUWGXQLLZHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-7-20-14(18)17(15(19)21-8-2)10-9-16(5,6)13(11-17)12(3)4/h13H,3,7-11H2,1-2,4-6H3.
What are the key properties of diethyl 4,4-dimethyl-3-prop-1-en-2-ylcyclohexane-1,1-dicarboxylate?
diethyl 4,4-dimethyl-3-prop-1-en-2-ylcyclohexane-1,1-dicarboxylate has a molecular weight of 296.41 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4,4-dimethyl-3-prop-1-en-2-ylcyclohexane-1,1-dicarboxylate is sourced from PubChem (CID 101426456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).