prop-2-enyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate

C9H12O3 — CID 87574212

IUPACprop-2-enyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate
SMILESC=CCOC(=O)C1CC2OC2C1
InChIInChI=1S/C9H12O3/c1-2-3-11-9(10)6-4-7-8(5-6)12-7/h2,6-8H,1,3-5H2
InChIKeyFQNAYPDGVWHSCD-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.89
Rot. Bonds3

About prop-2-enyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate

prop-2-enyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 87574212) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is prop-2-enyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID87574212
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Nameprop-2-enyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate
SMILESC=CCOC(=O)C1CC2OC2C1
InChIInChI=1S/C9H12O3/c1-2-3-11-9(10)6-4-7-8(5-6)12-7/h2,6-8H,1,3-5H2
InChIKeyFQNAYPDGVWHSCD-UHFFFAOYSA-N
XLogP0.89
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 prop-2-enyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of prop-2-enyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate (CID 87574212) is prop-2-enyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for prop-2-enyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for prop-2-enyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate is C=CCOC(=O)C1CC2OC2C1.
What is the InChIKey of prop-2-enyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is FQNAYPDGVWHSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-2-3-11-9(10)6-4-7-8(5-6)12-7/h2,6-8H,1,3-5H2.
What are the key properties of prop-2-enyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate?
prop-2-enyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 168.19 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 87574212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).