diethyl 3-cyclohex-3-en-1-yloxirane-2,2-dicarboxylate

C14H20O5 — CID 11369184

IUPACdiethyl 3-cyclohex-3-en-1-yloxirane-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)OC1C1CC=CCC1
InChIInChI=1S/C14H20O5/c1-3-17-12(15)14(13(16)18-4-2)11(19-14)10-8-6-5-7-9-10/h5-6,10-11H,3-4,7-9H2,1-2H3
InChIKeyPSEAQOBPFWYMMZ-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.61
Rot. Bonds5

About diethyl 3-cyclohex-3-en-1-yloxirane-2,2-dicarboxylate

diethyl 3-cyclohex-3-en-1-yloxirane-2,2-dicarboxylate (PubChem CID 11369184) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is diethyl 3-cyclohex-3-en-1-yloxirane-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-cyclohex-3-en-1-yloxirane-2,2-dicarboxylate
PubChem CID11369184
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Namediethyl 3-cyclohex-3-en-1-yloxirane-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)OC1C1CC=CCC1
InChIInChI=1S/C14H20O5/c1-3-17-12(15)14(13(16)18-4-2)11(19-14)10-8-6-5-7-9-10/h5-6,10-11H,3-4,7-9H2,1-2H3
InChIKeyPSEAQOBPFWYMMZ-UHFFFAOYSA-N
XLogP1.61
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Oxiranecarboxylic acid, 3-bicyclo[2.2.1]hept-5-en-2-yl-3-methyl-, methyl ester
CID 166246
methyl 2-[(E)-hexadec-10-enyl]oxirane-2-carboxylate
CID 44309332
Juvenile hormone III skipped bisepoxide
CID 44542228
2-Oxabicyclo[2.2.2]oct-5-ene-3,3-dicarboxylic acid, diethyl ester
CID 556546
2-Oxiranecarboxylic acid, 3-(4,8-dimethyl-7-nonen-1-yl)-3-methyl-
CID 103397
Ethyl 2,3-epoxy-3,7,11-trimethyldodec-10-enoate
CID 90901
Ethyl 3-methyl-3-(4-methylpent-3-enyl)oxirane-2-carboxylate
CID 5743639
Methyl 3-methyl-3-(4-methylpent-3-enyl)oxirane-2-carboxylate
CID 5744350
Ethyl 1-oxaspiro[2.5]oct-4-ene-2-carboxylate
CID 101595883
Ethyl 3-(2,4-dimethylcyclohex-3-en-1-yl)oxirane-2-carboxylate
CID 5743838
Ethyl 3-(4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl)oxirane-2-carboxylate
CID 5743839
Ethyl 3-(3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl)oxirane-2-carboxylate
CID 5743840

Frequently Asked Questions

What is the IUPAC name of diethyl 3-cyclohex-3-en-1-yloxirane-2,2-dicarboxylate?
The IUPAC name of diethyl 3-cyclohex-3-en-1-yloxirane-2,2-dicarboxylate (CID 11369184) is diethyl 3-cyclohex-3-en-1-yloxirane-2,2-dicarboxylate.
What is the SMILES notation for diethyl 3-cyclohex-3-en-1-yloxirane-2,2-dicarboxylate?
The canonical SMILES for diethyl 3-cyclohex-3-en-1-yloxirane-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)OC1C1CC=CCC1.
What is the InChIKey of diethyl 3-cyclohex-3-en-1-yloxirane-2,2-dicarboxylate?
The InChIKey is PSEAQOBPFWYMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-3-17-12(15)14(13(16)18-4-2)11(19-14)10-8-6-5-7-9-10/h5-6,10-11H,3-4,7-9H2,1-2H3.
What are the key properties of diethyl 3-cyclohex-3-en-1-yloxirane-2,2-dicarboxylate?
diethyl 3-cyclohex-3-en-1-yloxirane-2,2-dicarboxylate has a molecular weight of 268.31 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-cyclohex-3-en-1-yloxirane-2,2-dicarboxylate is sourced from PubChem (CID 11369184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).