diethyl cyclohexene-1,2-dicarboxylate

C12H18O4 — CID 19980693

IUPACdiethyl cyclohexene-1,2-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)CCCC1
InChIInChI=1S/C12H18O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h3-8H2,1-2H3
InChIKeyNUJPHNDDJUTHKM-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.98
Rot. Bonds4

About diethyl cyclohexene-1,2-dicarboxylate

diethyl cyclohexene-1,2-dicarboxylate (PubChem CID 19980693) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is diethyl cyclohexene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl cyclohexene-1,2-dicarboxylate
PubChem CID19980693
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namediethyl cyclohexene-1,2-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)CCCC1
InChIInChI=1S/C12H18O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h3-8H2,1-2H3
InChIKeyNUJPHNDDJUTHKM-UHFFFAOYSA-N
XLogP1.98
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 ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze diethyl cyclohexene-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl cyclohexene-1,2-dicarboxylate?
The IUPAC name of diethyl cyclohexene-1,2-dicarboxylate (CID 19980693) is diethyl cyclohexene-1,2-dicarboxylate.
What is the SMILES notation for diethyl cyclohexene-1,2-dicarboxylate?
The canonical SMILES for diethyl cyclohexene-1,2-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)CCCC1.
What is the InChIKey of diethyl cyclohexene-1,2-dicarboxylate?
The InChIKey is NUJPHNDDJUTHKM-UHFFFAOYSA-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/h3-8H2,1-2H3.
What are the key properties of diethyl cyclohexene-1,2-dicarboxylate?
diethyl cyclohexene-1,2-dicarboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl cyclohexene-1,2-dicarboxylate is sourced from PubChem (CID 19980693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).