diethyl cyclohex-2-ene-1,1-dicarboxylate

C12H18O4 — CID 10944145

IUPACdiethyl cyclohex-2-ene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C=CCCC1
InChIInChI=1S/C12H18O4/c1-3-15-10(13)12(11(14)16-4-2)8-6-5-7-9-12/h6,8H,3-5,7,9H2,1-2H3
InChIKeyIILOIPNDUDUSQL-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.84
Rot. Bonds4

About diethyl cyclohex-2-ene-1,1-dicarboxylate

diethyl cyclohex-2-ene-1,1-dicarboxylate (PubChem CID 10944145) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is diethyl cyclohex-2-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl cyclohex-2-ene-1,1-dicarboxylate
PubChem CID10944145
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namediethyl cyclohex-2-ene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C=CCCC1
InChIInChI=1S/C12H18O4/c1-3-15-10(13)12(11(14)16-4-2)8-6-5-7-9-12/h6,8H,3-5,7,9H2,1-2H3
InChIKeyIILOIPNDUDUSQL-UHFFFAOYSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.84
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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Related Compounds

diethyl cyclobut-2-ene-1,1-dicarboxylate
CID 141086689
ethyl 1-(1,3-dioxolan-2-ylmethyl)cyclohex-2-ene-1-carboxylate
CID 11345470
diethyl (4E)-cyclotetradec-4-ene-1,1-dicarboxylate
CID 11515597
ethyl 1-phenylcyclopent-2-ene-1-carboxylate
CID 10420867
CID 136861606
CID 136861606
ethyl (1S,5R)-5-aminobicyclo[3.2.1]octane-1-carboxylate
CID 124637713
3,3-bis(diethoxyphosphoryl)cyclohexene
CID 19821537
ethyl 1-bromocyclobut-2-ene-1-carboxylate
CID 87711721
ethyl 4-carbamoylbicyclo[2.2.2]octane-1-carboxylate
CID 736922
(2Z)-cyclodec-2-ene-1,1-dicarboxylic acid
CID 118323024
cyclonon-2-ene-1,1-dicarboxylic acid
CID 154315592
ethyl 1-fluorocyclopentane-1-carboxylate
CID 14460277

Frequently Asked Questions

What is the IUPAC name of diethyl cyclohex-2-ene-1,1-dicarboxylate?
The IUPAC name of diethyl cyclohex-2-ene-1,1-dicarboxylate (CID 10944145) is diethyl cyclohex-2-ene-1,1-dicarboxylate.
What is the SMILES notation for diethyl cyclohex-2-ene-1,1-dicarboxylate?
The canonical SMILES for diethyl cyclohex-2-ene-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C=CCCC1.
What is the InChIKey of diethyl cyclohex-2-ene-1,1-dicarboxylate?
The InChIKey is IILOIPNDUDUSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-15-10(13)12(11(14)16-4-2)8-6-5-7-9-12/h6,8H,3-5,7,9H2,1-2H3.
What are the key properties of diethyl cyclohex-2-ene-1,1-dicarboxylate?
diethyl cyclohex-2-ene-1,1-dicarboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl cyclohex-2-ene-1,1-dicarboxylate is sourced from PubChem (CID 10944145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).