methyl 4,7-dimethyl-3-oxo-1,2-dihydroindene-2-carboxylate

C13H14O3 — CID 15254136

IUPACmethyl 4,7-dimethyl-3-oxo-1,2-dihydroindene-2-carboxylate
SMILESCOC(=O)C1Cc2c(C)ccc(C)c2C1=O
InChIInChI=1S/C13H14O3/c1-7-4-5-8(2)11-9(7)6-10(12(11)14)13(15)16-3/h4-5,10H,6H2,1-3H3
InChIKeyKWCZGIDDMXESID-UHFFFAOYSA-N
MW218.25 g/mol
LogP1.83
Rot. Bonds1

About methyl 4,7-dimethyl-3-oxo-1,2-dihydroindene-2-carboxylate

methyl 4,7-dimethyl-3-oxo-1,2-dihydroindene-2-carboxylate (PubChem CID 15254136) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is methyl 4,7-dimethyl-3-oxo-1,2-dihydroindene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4,7-dimethyl-3-oxo-1,2-dihydroindene-2-carboxylate
PubChem CID15254136
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Namemethyl 4,7-dimethyl-3-oxo-1,2-dihydroindene-2-carboxylate
SMILESCOC(=O)C1Cc2c(C)ccc(C)c2C1=O
InChIInChI=1S/C13H14O3/c1-7-4-5-8(2)11-9(7)6-10(12(11)14)13(15)16-3/h4-5,10H,6H2,1-3H3
InChIKeyKWCZGIDDMXESID-UHFFFAOYSA-N
XLogP1.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4,7-dimethyl-3-oxo-1,2-dihydroindene-2-carboxylate?
The IUPAC name of methyl 4,7-dimethyl-3-oxo-1,2-dihydroindene-2-carboxylate (CID 15254136) is methyl 4,7-dimethyl-3-oxo-1,2-dihydroindene-2-carboxylate.
What is the SMILES notation for methyl 4,7-dimethyl-3-oxo-1,2-dihydroindene-2-carboxylate?
The canonical SMILES for methyl 4,7-dimethyl-3-oxo-1,2-dihydroindene-2-carboxylate is COC(=O)C1Cc2c(C)ccc(C)c2C1=O.
What is the InChIKey of methyl 4,7-dimethyl-3-oxo-1,2-dihydroindene-2-carboxylate?
The InChIKey is KWCZGIDDMXESID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-7-4-5-8(2)11-9(7)6-10(12(11)14)13(15)16-3/h4-5,10H,6H2,1-3H3.
What are the key properties of methyl 4,7-dimethyl-3-oxo-1,2-dihydroindene-2-carboxylate?
methyl 4,7-dimethyl-3-oxo-1,2-dihydroindene-2-carboxylate has a molecular weight of 218.25 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,7-dimethyl-3-oxo-1,2-dihydroindene-2-carboxylate is sourced from PubChem (CID 15254136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).