7-methyl-4-(2-oxobut-3-enyl)-3-oxabicyclo[3.2.1]octan-2-one

C12H16O3 — CID 143227503

IUPAC7-methyl-4-(2-oxobut-3-enyl)-3-oxabicyclo[3.2.1]octan-2-one
SMILESC=CC(=O)CC1OC(=O)C2CC1CC2C
InChIInChI=1S/C12H16O3/c1-3-9(13)6-11-8-4-7(2)10(5-8)12(14)15-11/h3,7-8,10-11H,1,4-6H2,2H3
InChIKeyKXDFDVDBERRYOK-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.72
Rot. Bonds3

About 7-methyl-4-(2-oxobut-3-enyl)-3-oxabicyclo[3.2.1]octan-2-one

7-methyl-4-(2-oxobut-3-enyl)-3-oxabicyclo[3.2.1]octan-2-one (PubChem CID 143227503) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 7-methyl-4-(2-oxobut-3-enyl)-3-oxabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name7-methyl-4-(2-oxobut-3-enyl)-3-oxabicyclo[3.2.1]octan-2-one
PubChem CID143227503
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name7-methyl-4-(2-oxobut-3-enyl)-3-oxabicyclo[3.2.1]octan-2-one
SMILESC=CC(=O)CC1OC(=O)C2CC1CC2C
InChIInChI=1S/C12H16O3/c1-3-9(13)6-11-8-4-7(2)10(5-8)12(14)15-11/h3,7-8,10-11H,1,4-6H2,2H3
InChIKeyKXDFDVDBERRYOK-UHFFFAOYSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-methyl-4-(2-oxobut-3-enyl)-3-oxabicyclo[3.2.1]octan-2-one 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-methyl-4-(2-oxobut-3-enyl)-3-oxabicyclo[3.2.1]octan-2-one?
The IUPAC name of 7-methyl-4-(2-oxobut-3-enyl)-3-oxabicyclo[3.2.1]octan-2-one (CID 143227503) is 7-methyl-4-(2-oxobut-3-enyl)-3-oxabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for 7-methyl-4-(2-oxobut-3-enyl)-3-oxabicyclo[3.2.1]octan-2-one?
The canonical SMILES for 7-methyl-4-(2-oxobut-3-enyl)-3-oxabicyclo[3.2.1]octan-2-one is C=CC(=O)CC1OC(=O)C2CC1CC2C.
What is the InChIKey of 7-methyl-4-(2-oxobut-3-enyl)-3-oxabicyclo[3.2.1]octan-2-one?
The InChIKey is KXDFDVDBERRYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-3-9(13)6-11-8-4-7(2)10(5-8)12(14)15-11/h3,7-8,10-11H,1,4-6H2,2H3.
What are the key properties of 7-methyl-4-(2-oxobut-3-enyl)-3-oxabicyclo[3.2.1]octan-2-one?
7-methyl-4-(2-oxobut-3-enyl)-3-oxabicyclo[3.2.1]octan-2-one has a molecular weight of 208.26 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-(2-oxobut-3-enyl)-3-oxabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 143227503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).