2-(7-oxabicyclo[4.1.0]hept-2-en-3-yl)ethyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate

C15H18O4 — CID 87235692

IUPAC2-(7-oxabicyclo[4.1.0]hept-2-en-3-yl)ethyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate
SMILESO=C(OCCC1=CC2OC2CC1)C1=CC2OC2CC1
InChIInChI=1S/C15H18O4/c16-15(10-2-4-12-14(8-10)19-12)17-6-5-9-1-3-11-13(7-9)18-11/h7-8,11-14H,1-6H2
InChIKeyIRIKOCBSGVLRRV-UHFFFAOYSA-N
MW262.30 g/mol
LogP1.89
Rot. Bonds4

About 2-(7-oxabicyclo[4.1.0]hept-2-en-3-yl)ethyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate

2-(7-oxabicyclo[4.1.0]hept-2-en-3-yl)ethyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate (PubChem CID 87235692) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is 2-(7-oxabicyclo[4.1.0]hept-2-en-3-yl)ethyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate.

Molecular Properties

Compound Name2-(7-oxabicyclo[4.1.0]hept-2-en-3-yl)ethyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate
PubChem CID87235692
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name2-(7-oxabicyclo[4.1.0]hept-2-en-3-yl)ethyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate
SMILESO=C(OCCC1=CC2OC2CC1)C1=CC2OC2CC1
InChIInChI=1S/C15H18O4/c16-15(10-2-4-12-14(8-10)19-12)17-6-5-9-1-3-11-13(7-9)18-11/h7-8,11-14H,1-6H2
InChIKeyIRIKOCBSGVLRRV-UHFFFAOYSA-N
XLogP1.89
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-(7-oxabicyclo[4.1.0]hept-2-en-3-yl)ethyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate?
The IUPAC name of 2-(7-oxabicyclo[4.1.0]hept-2-en-3-yl)ethyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate (CID 87235692) is 2-(7-oxabicyclo[4.1.0]hept-2-en-3-yl)ethyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate.
What is the SMILES notation for 2-(7-oxabicyclo[4.1.0]hept-2-en-3-yl)ethyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate?
The canonical SMILES for 2-(7-oxabicyclo[4.1.0]hept-2-en-3-yl)ethyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate is O=C(OCCC1=CC2OC2CC1)C1=CC2OC2CC1.
What is the InChIKey of 2-(7-oxabicyclo[4.1.0]hept-2-en-3-yl)ethyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate?
The InChIKey is IRIKOCBSGVLRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c16-15(10-2-4-12-14(8-10)19-12)17-6-5-9-1-3-11-13(7-9)18-11/h7-8,11-14H,1-6H2.
What are the key properties of 2-(7-oxabicyclo[4.1.0]hept-2-en-3-yl)ethyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate?
2-(7-oxabicyclo[4.1.0]hept-2-en-3-yl)ethyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate has a molecular weight of 262.30 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-oxabicyclo[4.1.0]hept-2-en-3-yl)ethyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate is sourced from PubChem (CID 87235692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).