diethyl 3-methylidenecyclohexane-1,1-dicarboxylate

C13H20O4 — CID 10890027

IUPACdiethyl 3-methylidenecyclohexane-1,1-dicarboxylate
SMILESC=C1CCCC(C(=O)OCC)(C(=O)OCC)C1
InChIInChI=1S/C13H20O4/c1-4-16-11(14)13(12(15)17-5-2)8-6-7-10(3)9-13/h3-9H2,1-2H3
InChIKeyORXGAGXXNJSWFJ-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.23
Rot. Bonds4

About diethyl 3-methylidenecyclohexane-1,1-dicarboxylate

diethyl 3-methylidenecyclohexane-1,1-dicarboxylate (PubChem CID 10890027) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is diethyl 3-methylidenecyclohexane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methylidenecyclohexane-1,1-dicarboxylate
PubChem CID10890027
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namediethyl 3-methylidenecyclohexane-1,1-dicarboxylate
SMILESC=C1CCCC(C(=O)OCC)(C(=O)OCC)C1
InChIInChI=1S/C13H20O4/c1-4-16-11(14)13(12(15)17-5-2)8-6-7-10(3)9-13/h3-9H2,1-2H3
InChIKeyORXGAGXXNJSWFJ-UHFFFAOYSA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.23
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 3-methylidenecyclohexane-1,1-dicarboxylate?
The IUPAC name of diethyl 3-methylidenecyclohexane-1,1-dicarboxylate (CID 10890027) is diethyl 3-methylidenecyclohexane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-methylidenecyclohexane-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-methylidenecyclohexane-1,1-dicarboxylate is C=C1CCCC(C(=O)OCC)(C(=O)OCC)C1.
What is the InChIKey of diethyl 3-methylidenecyclohexane-1,1-dicarboxylate?
The InChIKey is ORXGAGXXNJSWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-4-16-11(14)13(12(15)17-5-2)8-6-7-10(3)9-13/h3-9H2,1-2H3.
What are the key properties of diethyl 3-methylidenecyclohexane-1,1-dicarboxylate?
diethyl 3-methylidenecyclohexane-1,1-dicarboxylate has a molecular weight of 240.30 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methylidenecyclohexane-1,1-dicarboxylate is sourced from PubChem (CID 10890027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).