diethyl 1-ethylcyclohex-4-ene-1,2-dicarboxylate

C14H22O4 — CID 19365008

IUPACdiethyl 1-ethylcyclohex-4-ene-1,2-dicarboxylate
SMILESCCOC(=O)C1CC=CCC1(CC)C(=O)OCC
InChIInChI=1S/C14H22O4/c1-4-14(13(16)18-6-3)10-8-7-9-11(14)12(15)17-5-2/h7-8,11H,4-6,9-10H2,1-3H3
InChIKeyFRPRQRYAEDOOBT-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.48
Rot. Bonds5

About diethyl 1-ethylcyclohex-4-ene-1,2-dicarboxylate

diethyl 1-ethylcyclohex-4-ene-1,2-dicarboxylate (PubChem CID 19365008) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is diethyl 1-ethylcyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-ethylcyclohex-4-ene-1,2-dicarboxylate
PubChem CID19365008
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namediethyl 1-ethylcyclohex-4-ene-1,2-dicarboxylate
SMILESCCOC(=O)C1CC=CCC1(CC)C(=O)OCC
InChIInChI=1S/C14H22O4/c1-4-14(13(16)18-6-3)10-8-7-9-11(14)12(15)17-5-2/h7-8,11H,4-6,9-10H2,1-3H3
InChIKeyFRPRQRYAEDOOBT-UHFFFAOYSA-N
XLogP2.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

diethyl cyclobut-2-ene-1,1-dicarboxylate
CID 141086689
ethyl 1-fluorocyclopent-3-ene-1-carboxylate
CID 45090301
diethyl 2-methylcyclohex-3-ene-1,2-dicarboxylate
CID 57295600
diethyl 1-propylcyclohexane-1,2-dicarboxylate
CID 146562592
ethyl (1R)-2,2-dimethylcyclopropane-1-carboxylate
CID 11378554
trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538
ethyl 2-amino-2-methylcyclopropane-1-carboxylate
CID 70501712
ethyl (1S)-2,2-dicarbonochloridoylcyclopropane-1-carboxylate
CID 129386310
1-O,2-O-diethyl 4-O-hexyl 1-ethylcyclohexane-1,2,4-tricarboxylate
CID 66984774
ethyl (4S)-2-acetyl-2-azaspiro[4.4]non-7-ene-4-carboxylate;propan-2-one
CID 170758270
ethyl 2-[(1R,6R)-6-(2-ethoxy-2-oxoethyl)cyclohex-3-en-1-yl]acetate
CID 11097129
diethyl cyclopent-3-ene-1,1-dicarboxylate;diethyl propanedioate
CID 159778737

Frequently Asked Questions

What is the IUPAC name of diethyl 1-ethylcyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of diethyl 1-ethylcyclohex-4-ene-1,2-dicarboxylate (CID 19365008) is diethyl 1-ethylcyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for diethyl 1-ethylcyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for diethyl 1-ethylcyclohex-4-ene-1,2-dicarboxylate is CCOC(=O)C1CC=CCC1(CC)C(=O)OCC.
What is the InChIKey of diethyl 1-ethylcyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is FRPRQRYAEDOOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-4-14(13(16)18-6-3)10-8-7-9-11(14)12(15)17-5-2/h7-8,11H,4-6,9-10H2,1-3H3.
What are the key properties of diethyl 1-ethylcyclohex-4-ene-1,2-dicarboxylate?
diethyl 1-ethylcyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-ethylcyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 19365008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).