tert-butyl 3-oxo-1,2-dihydroindene-2-carboxylate

C14H16O3 — CID 11424768

IUPACtert-butyl 3-oxo-1,2-dihydroindene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1Cc2ccccc2C1=O
InChIInChI=1S/C14H16O3/c1-14(2,3)17-13(16)11-8-9-6-4-5-7-10(9)12(11)15/h4-7,11H,8H2,1-3H3
InChIKeyPYNWXKFCYQENRW-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.38
Rot. Bonds1

About tert-butyl 3-oxo-1,2-dihydroindene-2-carboxylate

tert-butyl 3-oxo-1,2-dihydroindene-2-carboxylate (PubChem CID 11424768) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is tert-butyl 3-oxo-1,2-dihydroindene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-oxo-1,2-dihydroindene-2-carboxylate
PubChem CID11424768
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Nametert-butyl 3-oxo-1,2-dihydroindene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1Cc2ccccc2C1=O
InChIInChI=1S/C14H16O3/c1-14(2,3)17-13(16)11-8-9-6-4-5-7-10(9)12(11)15/h4-7,11H,8H2,1-3H3
InChIKeyPYNWXKFCYQENRW-UHFFFAOYSA-N
XLogP2.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.38
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 tert-butyl 3-oxo-1,2-dihydroindene-2-carboxylate?
The IUPAC name of tert-butyl 3-oxo-1,2-dihydroindene-2-carboxylate (CID 11424768) is tert-butyl 3-oxo-1,2-dihydroindene-2-carboxylate.
What is the SMILES notation for tert-butyl 3-oxo-1,2-dihydroindene-2-carboxylate?
The canonical SMILES for tert-butyl 3-oxo-1,2-dihydroindene-2-carboxylate is CC(C)(C)OC(=O)C1Cc2ccccc2C1=O.
What is the InChIKey of tert-butyl 3-oxo-1,2-dihydroindene-2-carboxylate?
The InChIKey is PYNWXKFCYQENRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-14(2,3)17-13(16)11-8-9-6-4-5-7-10(9)12(11)15/h4-7,11H,8H2,1-3H3.
What are the key properties of tert-butyl 3-oxo-1,2-dihydroindene-2-carboxylate?
tert-butyl 3-oxo-1,2-dihydroindene-2-carboxylate has a molecular weight of 232.28 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-1,2-dihydroindene-2-carboxylate is sourced from PubChem (CID 11424768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).