dimethyl 2-(2-ethoxy-2-oxoethyl)cyclohex-2-ene-1,1-dicarboxylate

C14H20O6 — CID 162402874

IUPACdimethyl 2-(2-ethoxy-2-oxoethyl)cyclohex-2-ene-1,1-dicarboxylate
SMILESCCOC(=O)CC1=CCCCC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H20O6/c1-4-20-11(15)9-10-7-5-6-8-14(10,12(16)18-2)13(17)19-3/h7H,4-6,8-9H2,1-3H3
InChIKeyAFKSEQDEGBMITJ-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.38
Rot. Bonds5

About dimethyl 2-(2-ethoxy-2-oxoethyl)cyclohex-2-ene-1,1-dicarboxylate

dimethyl 2-(2-ethoxy-2-oxoethyl)cyclohex-2-ene-1,1-dicarboxylate (PubChem CID 162402874) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is dimethyl 2-(2-ethoxy-2-oxoethyl)cyclohex-2-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(2-ethoxy-2-oxoethyl)cyclohex-2-ene-1,1-dicarboxylate
PubChem CID162402874
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Namedimethyl 2-(2-ethoxy-2-oxoethyl)cyclohex-2-ene-1,1-dicarboxylate
SMILESCCOC(=O)CC1=CCCCC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H20O6/c1-4-20-11(15)9-10-7-5-6-8-14(10,12(16)18-2)13(17)19-3/h7H,4-6,8-9H2,1-3H3
InChIKeyAFKSEQDEGBMITJ-UHFFFAOYSA-N
XLogP1.38
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-ethoxy-2-oxoethyl)cyclohex-2-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl 2-(2-ethoxy-2-oxoethyl)cyclohex-2-ene-1,1-dicarboxylate (CID 162402874) is dimethyl 2-(2-ethoxy-2-oxoethyl)cyclohex-2-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2-(2-ethoxy-2-oxoethyl)cyclohex-2-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2-(2-ethoxy-2-oxoethyl)cyclohex-2-ene-1,1-dicarboxylate is CCOC(=O)CC1=CCCCC1(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(2-ethoxy-2-oxoethyl)cyclohex-2-ene-1,1-dicarboxylate?
The InChIKey is AFKSEQDEGBMITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6/c1-4-20-11(15)9-10-7-5-6-8-14(10,12(16)18-2)13(17)19-3/h7H,4-6,8-9H2,1-3H3.
What are the key properties of dimethyl 2-(2-ethoxy-2-oxoethyl)cyclohex-2-ene-1,1-dicarboxylate?
dimethyl 2-(2-ethoxy-2-oxoethyl)cyclohex-2-ene-1,1-dicarboxylate has a molecular weight of 284.31 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-ethoxy-2-oxoethyl)cyclohex-2-ene-1,1-dicarboxylate is sourced from PubChem (CID 162402874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).