diethyl 3-ethenylcyclohex-3-ene-1,1-dicarboxylate

C14H20O4 — CID 11779981

IUPACdiethyl 3-ethenylcyclohex-3-ene-1,1-dicarboxylate
SMILESC=CC1=CCCC(C(=O)OCC)(C(=O)OCC)C1
InChIInChI=1S/C14H20O4/c1-4-11-8-7-9-14(10-11,12(15)17-5-2)13(16)18-6-3/h4,8H,1,5-7,9-10H2,2-3H3
InChIKeySNUYDPWGQIVVMI-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.40
Rot. Bonds5

About diethyl 3-ethenylcyclohex-3-ene-1,1-dicarboxylate

diethyl 3-ethenylcyclohex-3-ene-1,1-dicarboxylate (PubChem CID 11779981) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is diethyl 3-ethenylcyclohex-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-ethenylcyclohex-3-ene-1,1-dicarboxylate
PubChem CID11779981
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namediethyl 3-ethenylcyclohex-3-ene-1,1-dicarboxylate
SMILESC=CC1=CCCC(C(=O)OCC)(C(=O)OCC)C1
InChIInChI=1S/C14H20O4/c1-4-11-8-7-9-14(10-11,12(15)17-5-2)13(16)18-6-3/h4,8H,1,5-7,9-10H2,2-3H3
InChIKeySNUYDPWGQIVVMI-UHFFFAOYSA-N
XLogP2.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.40
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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Frequently Asked Questions

What is the IUPAC name of diethyl 3-ethenylcyclohex-3-ene-1,1-dicarboxylate?
The IUPAC name of diethyl 3-ethenylcyclohex-3-ene-1,1-dicarboxylate (CID 11779981) is diethyl 3-ethenylcyclohex-3-ene-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-ethenylcyclohex-3-ene-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-ethenylcyclohex-3-ene-1,1-dicarboxylate is C=CC1=CCCC(C(=O)OCC)(C(=O)OCC)C1.
What is the InChIKey of diethyl 3-ethenylcyclohex-3-ene-1,1-dicarboxylate?
The InChIKey is SNUYDPWGQIVVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-4-11-8-7-9-14(10-11,12(15)17-5-2)13(16)18-6-3/h4,8H,1,5-7,9-10H2,2-3H3.
What are the key properties of diethyl 3-ethenylcyclohex-3-ene-1,1-dicarboxylate?
diethyl 3-ethenylcyclohex-3-ene-1,1-dicarboxylate has a molecular weight of 252.31 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-ethenylcyclohex-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 11779981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).