methyl 3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate

C15H16O4 — CID 11543466

IUPACmethyl 3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate
SMILESCOC(=O)C1(CCC(C)=O)Cc2ccccc2C1=O
InChIInChI=1S/C15H16O4/c1-10(16)7-8-15(14(18)19-2)9-11-5-3-4-6-12(11)13(15)17/h3-6H,7-9H2,1-2H3
InChIKeyWNCJANBKGLLOHU-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.95
Rot. Bonds4

About methyl 3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate

methyl 3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate (PubChem CID 11543466) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is methyl 3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate
PubChem CID11543466
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Namemethyl 3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate
SMILESCOC(=O)C1(CCC(C)=O)Cc2ccccc2C1=O
InChIInChI=1S/C15H16O4/c1-10(16)7-8-15(14(18)19-2)9-11-5-3-4-6-12(11)13(15)17/h3-6H,7-9H2,1-2H3
InChIKeyWNCJANBKGLLOHU-UHFFFAOYSA-N
XLogP1.95
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate?
The IUPAC name of methyl 3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate (CID 11543466) is methyl 3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate.
What is the SMILES notation for methyl 3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate?
The canonical SMILES for methyl 3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate is COC(=O)C1(CCC(C)=O)Cc2ccccc2C1=O.
What is the InChIKey of methyl 3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate?
The InChIKey is WNCJANBKGLLOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-10(16)7-8-15(14(18)19-2)9-11-5-3-4-6-12(11)13(15)17/h3-6H,7-9H2,1-2H3.
What are the key properties of methyl 3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate?
methyl 3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate has a molecular weight of 260.29 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate is sourced from PubChem (CID 11543466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).