diethyl 4-methoxycyclohex-3-ene-1,1-dicarboxylate

C13H20O5 — CID 130413768

IUPACdiethyl 4-methoxycyclohex-3-ene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC=C(OC)CC1
InChIInChI=1S/C13H20O5/c1-4-17-11(14)13(12(15)18-5-2)8-6-10(16-3)7-9-13/h6H,4-5,7-9H2,1-3H3
InChIKeyDKFCQRMJIWJSSK-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.81
Rot. Bonds5

About diethyl 4-methoxycyclohex-3-ene-1,1-dicarboxylate

diethyl 4-methoxycyclohex-3-ene-1,1-dicarboxylate (PubChem CID 130413768) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is diethyl 4-methoxycyclohex-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-methoxycyclohex-3-ene-1,1-dicarboxylate
PubChem CID130413768
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Namediethyl 4-methoxycyclohex-3-ene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC=C(OC)CC1
InChIInChI=1S/C13H20O5/c1-4-17-11(14)13(12(15)18-5-2)8-6-10(16-3)7-9-13/h6H,4-5,7-9H2,1-3H3
InChIKeyDKFCQRMJIWJSSK-UHFFFAOYSA-N
XLogP1.81
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-methoxycyclohex-3-ene-1,1-dicarboxylate?
The IUPAC name of diethyl 4-methoxycyclohex-3-ene-1,1-dicarboxylate (CID 130413768) is diethyl 4-methoxycyclohex-3-ene-1,1-dicarboxylate.
What is the SMILES notation for diethyl 4-methoxycyclohex-3-ene-1,1-dicarboxylate?
The canonical SMILES for diethyl 4-methoxycyclohex-3-ene-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC=C(OC)CC1.
What is the InChIKey of diethyl 4-methoxycyclohex-3-ene-1,1-dicarboxylate?
The InChIKey is DKFCQRMJIWJSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5/c1-4-17-11(14)13(12(15)18-5-2)8-6-10(16-3)7-9-13/h6H,4-5,7-9H2,1-3H3.
What are the key properties of diethyl 4-methoxycyclohex-3-ene-1,1-dicarboxylate?
diethyl 4-methoxycyclohex-3-ene-1,1-dicarboxylate has a molecular weight of 256.30 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-methoxycyclohex-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 130413768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).