2-ethoxycarbonylprop-2-enyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

C13H18O5 — CID 58980575

IUPAC2-ethoxycarbonylprop-2-enyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESC=C(COC(=O)C1CCC2OC2C1)C(=O)OCC
InChIInChI=1S/C13H18O5/c1-3-16-12(14)8(2)7-17-13(15)9-4-5-10-11(6-9)18-10/h9-11H,2-7H2,1H3
InChIKeyZKPRECFIDKOKBR-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.22
Rot. Bonds5

About 2-ethoxycarbonylprop-2-enyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

2-ethoxycarbonylprop-2-enyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 58980575) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 2-ethoxycarbonylprop-2-enyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name2-ethoxycarbonylprop-2-enyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID58980575
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name2-ethoxycarbonylprop-2-enyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESC=C(COC(=O)C1CCC2OC2C1)C(=O)OCC
InChIInChI=1S/C13H18O5/c1-3-16-12(14)8(2)7-17-13(15)9-4-5-10-11(6-9)18-10/h9-11H,2-7H2,1H3
InChIKeyZKPRECFIDKOKBR-UHFFFAOYSA-N
XLogP1.22
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonylprop-2-enyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of 2-ethoxycarbonylprop-2-enyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 58980575) is 2-ethoxycarbonylprop-2-enyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for 2-ethoxycarbonylprop-2-enyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for 2-ethoxycarbonylprop-2-enyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is C=C(COC(=O)C1CCC2OC2C1)C(=O)OCC.
What is the InChIKey of 2-ethoxycarbonylprop-2-enyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is ZKPRECFIDKOKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-3-16-12(14)8(2)7-17-13(15)9-4-5-10-11(6-9)18-10/h9-11H,2-7H2,1H3.
What are the key properties of 2-ethoxycarbonylprop-2-enyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
2-ethoxycarbonylprop-2-enyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 254.28 g/mol, XLogP of 1.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonylprop-2-enyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 58980575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).