methyl (2R)-4,5-dimethyl-3-oxo-1,2-dihydroindene-2-carboxylate

C13H14O3 — CID 640509

IUPACmethyl (2R)-4,5-dimethyl-3-oxo-1,2-dihydroindene-2-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccc(C)c(C)c2C1=O
InChIInChI=1S/C13H14O3/c1-7-4-5-9-6-10(13(15)16-3)12(14)11(9)8(7)2/h4-5,10H,6H2,1-3H3/t10-/m1/s1
InChIKeyFHFRXBXDBAGIGH-SNVBAGLBSA-N
MW218.25 g/mol
LogP1.83
Rot. Bonds1

About methyl (2R)-4,5-dimethyl-3-oxo-1,2-dihydroindene-2-carboxylate

methyl (2R)-4,5-dimethyl-3-oxo-1,2-dihydroindene-2-carboxylate (PubChem CID 640509) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is methyl (2R)-4,5-dimethyl-3-oxo-1,2-dihydroindene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-4,5-dimethyl-3-oxo-1,2-dihydroindene-2-carboxylate
PubChem CID640509
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Namemethyl (2R)-4,5-dimethyl-3-oxo-1,2-dihydroindene-2-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccc(C)c(C)c2C1=O
InChIInChI=1S/C13H14O3/c1-7-4-5-9-6-10(13(15)16-3)12(14)11(9)8(7)2/h4-5,10H,6H2,1-3H3/t10-/m1/s1
InChIKeyFHFRXBXDBAGIGH-SNVBAGLBSA-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 (2R)-4,5-dimethyl-3-oxo-1,2-dihydroindene-2-carboxylate?
The IUPAC name of methyl (2R)-4,5-dimethyl-3-oxo-1,2-dihydroindene-2-carboxylate (CID 640509) is methyl (2R)-4,5-dimethyl-3-oxo-1,2-dihydroindene-2-carboxylate.
What is the SMILES notation for methyl (2R)-4,5-dimethyl-3-oxo-1,2-dihydroindene-2-carboxylate?
The canonical SMILES for methyl (2R)-4,5-dimethyl-3-oxo-1,2-dihydroindene-2-carboxylate is COC(=O)[C@@H]1Cc2ccc(C)c(C)c2C1=O.
What is the InChIKey of methyl (2R)-4,5-dimethyl-3-oxo-1,2-dihydroindene-2-carboxylate?
The InChIKey is FHFRXBXDBAGIGH-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H14O3/c1-7-4-5-9-6-10(13(15)16-3)12(14)11(9)8(7)2/h4-5,10H,6H2,1-3H3/t10-/m1/s1.
What are the key properties of methyl (2R)-4,5-dimethyl-3-oxo-1,2-dihydroindene-2-carboxylate?
methyl (2R)-4,5-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 (2R)-4,5-dimethyl-3-oxo-1,2-dihydroindene-2-carboxylate is sourced from PubChem (CID 640509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).