bis(ethenyl) cyclohexene-1,2-dicarboxylate

C12H14O4 — CID 101305752

IUPACbis(ethenyl) cyclohexene-1,2-dicarboxylate
SMILESC=COC(=O)C1=C(C(=O)OC=C)CCCC1
InChIInChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h3-4H,1-2,5-8H2
InChIKeyPUYOISJDYNBWJQ-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.23
Rot. Bonds4

About bis(ethenyl) cyclohexene-1,2-dicarboxylate

bis(ethenyl) cyclohexene-1,2-dicarboxylate (PubChem CID 101305752) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is bis(ethenyl) cyclohexene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(ethenyl) cyclohexene-1,2-dicarboxylate
PubChem CID101305752
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Namebis(ethenyl) cyclohexene-1,2-dicarboxylate
SMILESC=COC(=O)C1=C(C(=O)OC=C)CCCC1
InChIInChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h3-4H,1-2,5-8H2
InChIKeyPUYOISJDYNBWJQ-UHFFFAOYSA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(ethenyl) cyclohexene-1,2-dicarboxylate?
The IUPAC name of bis(ethenyl) cyclohexene-1,2-dicarboxylate (CID 101305752) is bis(ethenyl) cyclohexene-1,2-dicarboxylate.
What is the SMILES notation for bis(ethenyl) cyclohexene-1,2-dicarboxylate?
The canonical SMILES for bis(ethenyl) cyclohexene-1,2-dicarboxylate is C=COC(=O)C1=C(C(=O)OC=C)CCCC1.
What is the InChIKey of bis(ethenyl) cyclohexene-1,2-dicarboxylate?
The InChIKey is PUYOISJDYNBWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h3-4H,1-2,5-8H2.
What are the key properties of bis(ethenyl) cyclohexene-1,2-dicarboxylate?
bis(ethenyl) cyclohexene-1,2-dicarboxylate has a molecular weight of 222.24 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 bis(ethenyl) cyclohexene-1,2-dicarboxylate is sourced from PubChem (CID 101305752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).