1-O-ethyl 2-O-prop-2-enoyl cyclohex-3-ene-1,2-dicarboxylate

C13H16O5 — CID 158772879

IUPAC1-O-ethyl 2-O-prop-2-enoyl cyclohex-3-ene-1,2-dicarboxylate
SMILESC=CC(=O)OC(=O)C1C=CCCC1C(=O)OCC
InChIInChI=1S/C13H16O5/c1-3-11(14)18-13(16)10-8-6-5-7-9(10)12(15)17-4-2/h3,6,8-10H,1,4-5,7H2,2H3
InChIKeyIQCDHQHNZHRETR-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.39
Rot. Bonds4

About 1-O-ethyl 2-O-prop-2-enoyl cyclohex-3-ene-1,2-dicarboxylate

1-O-ethyl 2-O-prop-2-enoyl cyclohex-3-ene-1,2-dicarboxylate (PubChem CID 158772879) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 1-O-ethyl 2-O-prop-2-enoyl cyclohex-3-ene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 2-O-prop-2-enoyl cyclohex-3-ene-1,2-dicarboxylate
PubChem CID158772879
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name1-O-ethyl 2-O-prop-2-enoyl cyclohex-3-ene-1,2-dicarboxylate
SMILESC=CC(=O)OC(=O)C1C=CCCC1C(=O)OCC
InChIInChI=1S/C13H16O5/c1-3-11(14)18-13(16)10-8-6-5-7-9(10)12(15)17-4-2/h3,6,8-10H,1,4-5,7H2,2H3
InChIKeyIQCDHQHNZHRETR-UHFFFAOYSA-N
XLogP1.39
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.39
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-O-ethyl 2-O-prop-2-enoyl cyclohex-3-ene-1,2-dicarboxylate with MolForge

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Related Compounds

ethyl 6-carbamoylcyclohex-2-ene-1-carboxylate
CID 54124837
bis(hex-5-enyl) cyclohex-3-ene-1,2-dicarboxylate
CID 101305804
didodecyl cyclohex-3-ene-1,2-dicarboxylate
CID 101298203
6-butoxycarbonylcyclohex-2-ene-1-carboperoxoic acid
CID 160859102
diethyl cyclohept-4-ene-1,2-dicarboxylate
CID 66930380
dimethyl (1R,2S)-cyclohex-3-ene-1,2-dicarboxylate
CID 134992131
ethyl 8-aminocyclooct-4-ene-1-carboxylate;hydrochloride
CID 172641060
cyclohexa-1,3-diene;ethyl bicyclo[2.2.2]oct-5-ene-2-carboxylate;ethyl prop-2-enoate
CID 159795749
bis[3,3,3-trifluoro-2-(trifluoromethyl)propyl] cyclohex-3-ene-1,2-dicarboxylate
CID 139640338
2-O-(2-methylpropyl) 1-O-tetradecyl cyclohex-3-ene-1,2-dicarboxylate
CID 152705261
bis(7-methyloctyl) cyclohex-3-ene-1,2-dicarboxylate
CID 67041246
2-O-(7-methyloctyl) 1-O-tridecyl cyclohex-3-ene-1,2-dicarboxylate
CID 151490807

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 2-O-prop-2-enoyl cyclohex-3-ene-1,2-dicarboxylate?
The IUPAC name of 1-O-ethyl 2-O-prop-2-enoyl cyclohex-3-ene-1,2-dicarboxylate (CID 158772879) is 1-O-ethyl 2-O-prop-2-enoyl cyclohex-3-ene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 2-O-prop-2-enoyl cyclohex-3-ene-1,2-dicarboxylate?
The canonical SMILES for 1-O-ethyl 2-O-prop-2-enoyl cyclohex-3-ene-1,2-dicarboxylate is C=CC(=O)OC(=O)C1C=CCCC1C(=O)OCC.
What is the InChIKey of 1-O-ethyl 2-O-prop-2-enoyl cyclohex-3-ene-1,2-dicarboxylate?
The InChIKey is IQCDHQHNZHRETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-3-11(14)18-13(16)10-8-6-5-7-9(10)12(15)17-4-2/h3,6,8-10H,1,4-5,7H2,2H3.
What are the key properties of 1-O-ethyl 2-O-prop-2-enoyl cyclohex-3-ene-1,2-dicarboxylate?
1-O-ethyl 2-O-prop-2-enoyl cyclohex-3-ene-1,2-dicarboxylate has a molecular weight of 252.27 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 2-O-prop-2-enoyl cyclohex-3-ene-1,2-dicarboxylate is sourced from PubChem (CID 158772879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).