(4-oxo-3-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate

C13H16O4 — CID 59460117

IUPAC(4-oxo-3-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC2CC1C1CC(=O)OC21
InChIInChI=1S/C13H16O4/c1-6(2)13(15)16-10-4-7-3-8(10)9-5-11(14)17-12(7)9/h7-10,12H,1,3-5H2,2H3
InChIKeyHXDJABRQEFUFAB-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.45
Rot. Bonds2

About (4-oxo-3-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate

(4-oxo-3-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate (PubChem CID 59460117) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (4-oxo-3-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(4-oxo-3-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate
PubChem CID59460117
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(4-oxo-3-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC2CC1C1CC(=O)OC21
InChIInChI=1S/C13H16O4/c1-6(2)13(15)16-10-4-7-3-8(10)9-5-11(14)17-12(7)9/h7-10,12H,1,3-5H2,2H3
InChIKeyHXDJABRQEFUFAB-UHFFFAOYSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-oxo-3-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-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 (4-oxo-3-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate?
The IUPAC name of (4-oxo-3-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate (CID 59460117) is (4-oxo-3-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (4-oxo-3-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate?
The canonical SMILES for (4-oxo-3-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1CC2CC1C1CC(=O)OC21.
What is the InChIKey of (4-oxo-3-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate?
The InChIKey is HXDJABRQEFUFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-6(2)13(15)16-10-4-7-3-8(10)9-5-11(14)17-12(7)9/h7-10,12H,1,3-5H2,2H3.
What are the key properties of (4-oxo-3-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate?
(4-oxo-3-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate has a molecular weight of 236.27 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 59460117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).