methyl 3-oxo-2-propan-2-yl-1H-indene-2-carboxylate

C14H16O3 — CID 13461881

IUPACmethyl 3-oxo-2-propan-2-yl-1H-indene-2-carboxylate
SMILESCOC(=O)C1(C(C)C)Cc2ccccc2C1=O
InChIInChI=1S/C14H16O3/c1-9(2)14(13(16)17-3)8-10-6-4-5-7-11(10)12(14)15/h4-7,9H,8H2,1-3H3
InChIKeyGYUXXCNVEOTMOL-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.24
Rot. Bonds2

About methyl 3-oxo-2-propan-2-yl-1H-indene-2-carboxylate

methyl 3-oxo-2-propan-2-yl-1H-indene-2-carboxylate (PubChem CID 13461881) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is methyl 3-oxo-2-propan-2-yl-1H-indene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-2-propan-2-yl-1H-indene-2-carboxylate
PubChem CID13461881
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Namemethyl 3-oxo-2-propan-2-yl-1H-indene-2-carboxylate
SMILESCOC(=O)C1(C(C)C)Cc2ccccc2C1=O
InChIInChI=1S/C14H16O3/c1-9(2)14(13(16)17-3)8-10-6-4-5-7-11(10)12(14)15/h4-7,9H,8H2,1-3H3
InChIKeyGYUXXCNVEOTMOL-UHFFFAOYSA-N
XLogP2.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.24
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 3-oxo-2-propan-2-yl-1H-indene-2-carboxylate?
The IUPAC name of methyl 3-oxo-2-propan-2-yl-1H-indene-2-carboxylate (CID 13461881) is methyl 3-oxo-2-propan-2-yl-1H-indene-2-carboxylate.
What is the SMILES notation for methyl 3-oxo-2-propan-2-yl-1H-indene-2-carboxylate?
The canonical SMILES for methyl 3-oxo-2-propan-2-yl-1H-indene-2-carboxylate is COC(=O)C1(C(C)C)Cc2ccccc2C1=O.
What is the InChIKey of methyl 3-oxo-2-propan-2-yl-1H-indene-2-carboxylate?
The InChIKey is GYUXXCNVEOTMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-9(2)14(13(16)17-3)8-10-6-4-5-7-11(10)12(14)15/h4-7,9H,8H2,1-3H3.
What are the key properties of methyl 3-oxo-2-propan-2-yl-1H-indene-2-carboxylate?
methyl 3-oxo-2-propan-2-yl-1H-indene-2-carboxylate has a molecular weight of 232.28 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-2-propan-2-yl-1H-indene-2-carboxylate is sourced from PubChem (CID 13461881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).