ethenyl 4,4-dimethyl-7-oxo-1,3,3a,7a-tetrahydroisoindole-2-carboxylate

C13H17NO3 — CID 67714078

IUPACethenyl 4,4-dimethyl-7-oxo-1,3,3a,7a-tetrahydroisoindole-2-carboxylate
SMILESC=COC(=O)N1CC2C(=O)C=CC(C)(C)C2C1
InChIInChI=1S/C13H17NO3/c1-4-17-12(16)14-7-9-10(8-14)13(2,3)6-5-11(9)15/h4-6,9-10H,1,7-8H2,2-3H3
InChIKeyLGOIESAIRZAGOX-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.98
Rot. Bonds1

About ethenyl 4,4-dimethyl-7-oxo-1,3,3a,7a-tetrahydroisoindole-2-carboxylate

ethenyl 4,4-dimethyl-7-oxo-1,3,3a,7a-tetrahydroisoindole-2-carboxylate (PubChem CID 67714078) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is ethenyl 4,4-dimethyl-7-oxo-1,3,3a,7a-tetrahydroisoindole-2-carboxylate.

Molecular Properties

Compound Nameethenyl 4,4-dimethyl-7-oxo-1,3,3a,7a-tetrahydroisoindole-2-carboxylate
PubChem CID67714078
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nameethenyl 4,4-dimethyl-7-oxo-1,3,3a,7a-tetrahydroisoindole-2-carboxylate
SMILESC=COC(=O)N1CC2C(=O)C=CC(C)(C)C2C1
InChIInChI=1S/C13H17NO3/c1-4-17-12(16)14-7-9-10(8-14)13(2,3)6-5-11(9)15/h4-6,9-10H,1,7-8H2,2-3H3
InChIKeyLGOIESAIRZAGOX-UHFFFAOYSA-N
XLogP1.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze ethenyl 4,4-dimethyl-7-oxo-1,3,3a,7a-tetrahydroisoindole-2-carboxylate 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 ethenyl 4,4-dimethyl-7-oxo-1,3,3a,7a-tetrahydroisoindole-2-carboxylate?
The IUPAC name of ethenyl 4,4-dimethyl-7-oxo-1,3,3a,7a-tetrahydroisoindole-2-carboxylate (CID 67714078) is ethenyl 4,4-dimethyl-7-oxo-1,3,3a,7a-tetrahydroisoindole-2-carboxylate.
What is the SMILES notation for ethenyl 4,4-dimethyl-7-oxo-1,3,3a,7a-tetrahydroisoindole-2-carboxylate?
The canonical SMILES for ethenyl 4,4-dimethyl-7-oxo-1,3,3a,7a-tetrahydroisoindole-2-carboxylate is C=COC(=O)N1CC2C(=O)C=CC(C)(C)C2C1.
What is the InChIKey of ethenyl 4,4-dimethyl-7-oxo-1,3,3a,7a-tetrahydroisoindole-2-carboxylate?
The InChIKey is LGOIESAIRZAGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-4-17-12(16)14-7-9-10(8-14)13(2,3)6-5-11(9)15/h4-6,9-10H,1,7-8H2,2-3H3.
What are the key properties of ethenyl 4,4-dimethyl-7-oxo-1,3,3a,7a-tetrahydroisoindole-2-carboxylate?
ethenyl 4,4-dimethyl-7-oxo-1,3,3a,7a-tetrahydroisoindole-2-carboxylate has a molecular weight of 235.28 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 4,4-dimethyl-7-oxo-1,3,3a,7a-tetrahydroisoindole-2-carboxylate is sourced from PubChem (CID 67714078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).