diethyl 5-methylidenecyclohex-3-ene-1,1-dicarboxylate

C13H18O4 — CID 14140215

IUPACdiethyl 5-methylidenecyclohex-3-ene-1,1-dicarboxylate
SMILESC=C1C=CCC(C(=O)OCC)(C(=O)OCC)C1
InChIInChI=1S/C13H18O4/c1-4-16-11(14)13(12(15)17-5-2)8-6-7-10(3)9-13/h6-7H,3-5,8-9H2,1-2H3
InChIKeyXOLOLDULEVUIOJ-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.01
Rot. Bonds4

About diethyl 5-methylidenecyclohex-3-ene-1,1-dicarboxylate

diethyl 5-methylidenecyclohex-3-ene-1,1-dicarboxylate (PubChem CID 14140215) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is diethyl 5-methylidenecyclohex-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-methylidenecyclohex-3-ene-1,1-dicarboxylate
PubChem CID14140215
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namediethyl 5-methylidenecyclohex-3-ene-1,1-dicarboxylate
SMILESC=C1C=CCC(C(=O)OCC)(C(=O)OCC)C1
InChIInChI=1S/C13H18O4/c1-4-16-11(14)13(12(15)17-5-2)8-6-7-10(3)9-13/h6-7H,3-5,8-9H2,1-2H3
InChIKeyXOLOLDULEVUIOJ-UHFFFAOYSA-N
XLogP2.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Cyclohexene-1-carboxylic acid, 6,6-dimethyl-2-methylene-, ethyl ester
CID 118200
3-Cyclopentene-1,1-dicarboxylic acid, 3,4-dimethyl-, diethyl ester
CID 10922664
Diethyl 3-methylcyclopent-3-ene-1,1-dicarboxylate
CID 10977178
Diethyl 3-prop-1-en-2-ylcyclopent-3-ene-1,1-dicarboxylate
CID 11184313
Diethyl cyclopent-2-ene-1,1-dicarboxylate
CID 71441755
Diethyl cyclohept-3-ene-1,1-dicarboxylate
CID 86183831
Methyl 1-formylcyclohex-3-ene-1-carboxylate
CID 138987561
Dimethyl 3-ethenyl-4-methylcyclopent-3-ene-1,1-dicarboxylate
CID 10561083
diethyl 6-formyl-6-methyl-3,5-dihydro-1H-indene-2,2-dicarboxylate
CID 10757024
diethyl (3E)-3-ethylidene-4-methylidenecyclopentane-1,1-dicarboxylate
CID 10890391
dimethyl 2-(2-cyclohexylideneethenyl)-2-[(2E,4E)-hexa-2,4-dienyl]propanedioate
CID 10914146
dimethyl 2-[(E)-3-cyclopropylprop-2-enyl]-2-(2-methylprop-2-enyl)propanedioate
CID 10978399

Frequently Asked Questions

What is the IUPAC name of diethyl 5-methylidenecyclohex-3-ene-1,1-dicarboxylate?
The IUPAC name of diethyl 5-methylidenecyclohex-3-ene-1,1-dicarboxylate (CID 14140215) is diethyl 5-methylidenecyclohex-3-ene-1,1-dicarboxylate.
What is the SMILES notation for diethyl 5-methylidenecyclohex-3-ene-1,1-dicarboxylate?
The canonical SMILES for diethyl 5-methylidenecyclohex-3-ene-1,1-dicarboxylate is C=C1C=CCC(C(=O)OCC)(C(=O)OCC)C1.
What is the InChIKey of diethyl 5-methylidenecyclohex-3-ene-1,1-dicarboxylate?
The InChIKey is XOLOLDULEVUIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-4-16-11(14)13(12(15)17-5-2)8-6-7-10(3)9-13/h6-7H,3-5,8-9H2,1-2H3.
What are the key properties of diethyl 5-methylidenecyclohex-3-ene-1,1-dicarboxylate?
diethyl 5-methylidenecyclohex-3-ene-1,1-dicarboxylate has a molecular weight of 238.28 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-methylidenecyclohex-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 14140215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).