diethyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate

C12H18O4 — CID 11276195

IUPACdiethyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1CC=CC[C@H]1C(=O)OCC
InChIInChI=1S/C12H18O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-6,9-10H,3-4,7-8H2,1-2H3/t9-,10+
InChIKeyOWVOHDKOANTMJU-AOOOYVTPSA-N
MW226.27 g/mol
LogP1.70
Rot. Bonds4

About diethyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate

diethyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 11276195) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is diethyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate
PubChem CID11276195
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namediethyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1CC=CC[C@H]1C(=O)OCC
InChIInChI=1S/C12H18O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-6,9-10H,3-4,7-8H2,1-2H3/t9-,10+
InChIKeyOWVOHDKOANTMJU-AOOOYVTPSA-N
XLogP1.70
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 ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of diethyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate (CID 11276195) is diethyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for diethyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for diethyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate is CCOC(=O)[C@H]1CC=CC[C@H]1C(=O)OCC.
What is the InChIKey of diethyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is OWVOHDKOANTMJU-AOOOYVTPSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-6,9-10H,3-4,7-8H2,1-2H3/t9-,10+.
What are the key properties of diethyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate?
diethyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 11276195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).