3-oxopentyl 3-oxo-1,2-dihydroindene-2-carboxylate

C15H16O4 — CID 69412838

IUPAC3-oxopentyl 3-oxo-1,2-dihydroindene-2-carboxylate
SMILESCCC(=O)CCOC(=O)C1Cc2ccccc2C1=O
InChIInChI=1S/C15H16O4/c1-2-11(16)7-8-19-15(18)13-9-10-5-3-4-6-12(10)14(13)17/h3-6,13H,2,7-9H2,1H3
InChIKeyXJOIQNMJSWHSTR-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.95
Rot. Bonds5

About 3-oxopentyl 3-oxo-1,2-dihydroindene-2-carboxylate

3-oxopentyl 3-oxo-1,2-dihydroindene-2-carboxylate (PubChem CID 69412838) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-oxopentyl 3-oxo-1,2-dihydroindene-2-carboxylate.

Molecular Properties

Compound Name3-oxopentyl 3-oxo-1,2-dihydroindene-2-carboxylate
PubChem CID69412838
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name3-oxopentyl 3-oxo-1,2-dihydroindene-2-carboxylate
SMILESCCC(=O)CCOC(=O)C1Cc2ccccc2C1=O
InChIInChI=1S/C15H16O4/c1-2-11(16)7-8-19-15(18)13-9-10-5-3-4-6-12(10)14(13)17/h3-6,13H,2,7-9H2,1H3
InChIKeyXJOIQNMJSWHSTR-UHFFFAOYSA-N
XLogP1.95
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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 3-oxopentyl 3-oxo-1,2-dihydroindene-2-carboxylate?
The IUPAC name of 3-oxopentyl 3-oxo-1,2-dihydroindene-2-carboxylate (CID 69412838) is 3-oxopentyl 3-oxo-1,2-dihydroindene-2-carboxylate.
What is the SMILES notation for 3-oxopentyl 3-oxo-1,2-dihydroindene-2-carboxylate?
The canonical SMILES for 3-oxopentyl 3-oxo-1,2-dihydroindene-2-carboxylate is CCC(=O)CCOC(=O)C1Cc2ccccc2C1=O.
What is the InChIKey of 3-oxopentyl 3-oxo-1,2-dihydroindene-2-carboxylate?
The InChIKey is XJOIQNMJSWHSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-2-11(16)7-8-19-15(18)13-9-10-5-3-4-6-12(10)14(13)17/h3-6,13H,2,7-9H2,1H3.
What are the key properties of 3-oxopentyl 3-oxo-1,2-dihydroindene-2-carboxylate?
3-oxopentyl 3-oxo-1,2-dihydroindene-2-carboxylate has a molecular weight of 260.29 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxopentyl 3-oxo-1,2-dihydroindene-2-carboxylate is sourced from PubChem (CID 69412838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).