(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) prop-2-enoate

C10H12O4 — CID 23450573

IUPAC(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) prop-2-enoate
SMILESC=CC(=O)OC1CCC2CC1OC2=O
InChIInChI=1S/C10H12O4/c1-2-9(11)13-7-4-3-6-5-8(7)14-10(6)12/h2,6-8H,1,3-5H2
InChIKeyOEPCINZNIXWOPJ-UHFFFAOYSA-N
MW196.20 g/mol
LogP0.81
Rot. Bonds2

About (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) prop-2-enoate

(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) prop-2-enoate (PubChem CID 23450573) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) prop-2-enoate.

Molecular Properties

Compound Name(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) prop-2-enoate
PubChem CID23450573
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) prop-2-enoate
SMILESC=CC(=O)OC1CCC2CC1OC2=O
InChIInChI=1S/C10H12O4/c1-2-9(11)13-7-4-3-6-5-8(7)14-10(6)12/h2,6-8H,1,3-5H2
InChIKeyOEPCINZNIXWOPJ-UHFFFAOYSA-N
XLogP0.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) prop-2-enoate?
The IUPAC name of (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) prop-2-enoate (CID 23450573) is (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) prop-2-enoate.
What is the SMILES notation for (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) prop-2-enoate?
The canonical SMILES for (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) prop-2-enoate is C=CC(=O)OC1CCC2CC1OC2=O.
What is the InChIKey of (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) prop-2-enoate?
The InChIKey is OEPCINZNIXWOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-2-9(11)13-7-4-3-6-5-8(7)14-10(6)12/h2,6-8H,1,3-5H2.
What are the key properties of (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) prop-2-enoate?
(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) prop-2-enoate has a molecular weight of 196.20 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) prop-2-enoate is sourced from PubChem (CID 23450573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).