methyl 4,4-dimethyl-3,7-dioxo-1,2,5,6-tetrahydroindene-2-carboxylate

C13H16O4 — CID 616817

IUPACmethyl 4,4-dimethyl-3,7-dioxo-1,2,5,6-tetrahydroindene-2-carboxylate
SMILESCOC(=O)C1CC2=C(C1=O)C(C)(C)CCC2=O
InChIInChI=1S/C13H16O4/c1-13(2)5-4-9(14)7-6-8(12(16)17-3)11(15)10(7)13/h8H,4-6H2,1-3H3
InChIKeyBJCRCXKQFAXVNZ-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.43
Rot. Bonds1

About methyl 4,4-dimethyl-3,7-dioxo-1,2,5,6-tetrahydroindene-2-carboxylate

methyl 4,4-dimethyl-3,7-dioxo-1,2,5,6-tetrahydroindene-2-carboxylate (PubChem CID 616817) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 4,4-dimethyl-3,7-dioxo-1,2,5,6-tetrahydroindene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4,4-dimethyl-3,7-dioxo-1,2,5,6-tetrahydroindene-2-carboxylate
PubChem CID616817
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namemethyl 4,4-dimethyl-3,7-dioxo-1,2,5,6-tetrahydroindene-2-carboxylate
SMILESCOC(=O)C1CC2=C(C1=O)C(C)(C)CCC2=O
InChIInChI=1S/C13H16O4/c1-13(2)5-4-9(14)7-6-8(12(16)17-3)11(15)10(7)13/h8H,4-6H2,1-3H3
InChIKeyBJCRCXKQFAXVNZ-UHFFFAOYSA-N
XLogP1.43
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 4,4-dimethyl-3,7-dioxo-1,2,5,6-tetrahydroindene-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 methyl 4,4-dimethyl-3,7-dioxo-1,2,5,6-tetrahydroindene-2-carboxylate?
The IUPAC name of methyl 4,4-dimethyl-3,7-dioxo-1,2,5,6-tetrahydroindene-2-carboxylate (CID 616817) is methyl 4,4-dimethyl-3,7-dioxo-1,2,5,6-tetrahydroindene-2-carboxylate.
What is the SMILES notation for methyl 4,4-dimethyl-3,7-dioxo-1,2,5,6-tetrahydroindene-2-carboxylate?
The canonical SMILES for methyl 4,4-dimethyl-3,7-dioxo-1,2,5,6-tetrahydroindene-2-carboxylate is COC(=O)C1CC2=C(C1=O)C(C)(C)CCC2=O.
What is the InChIKey of methyl 4,4-dimethyl-3,7-dioxo-1,2,5,6-tetrahydroindene-2-carboxylate?
The InChIKey is BJCRCXKQFAXVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-13(2)5-4-9(14)7-6-8(12(16)17-3)11(15)10(7)13/h8H,4-6H2,1-3H3.
What are the key properties of methyl 4,4-dimethyl-3,7-dioxo-1,2,5,6-tetrahydroindene-2-carboxylate?
methyl 4,4-dimethyl-3,7-dioxo-1,2,5,6-tetrahydroindene-2-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 1.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-dimethyl-3,7-dioxo-1,2,5,6-tetrahydroindene-2-carboxylate is sourced from PubChem (CID 616817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).