2-(2-methylbutanoyl)indene-1,3-dione

C14H14O3 — CID 70636763

IUPAC2-(2-methylbutanoyl)indene-1,3-dione
SMILESCCC(C)C(=O)C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H14O3/c1-3-8(2)12(15)11-13(16)9-6-4-5-7-10(9)14(11)17/h4-8,11H,3H2,1-2H3
InChIKeyMYRSLGKWJRNBIN-UHFFFAOYSA-N
MW230.26 g/mol
LogP2.30
Rot. Bonds3

About 2-(2-methylbutanoyl)indene-1,3-dione

2-(2-methylbutanoyl)indene-1,3-dione (PubChem CID 70636763) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is 2-(2-methylbutanoyl)indene-1,3-dione.

Molecular Properties

Compound Name2-(2-methylbutanoyl)indene-1,3-dione
PubChem CID70636763
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name2-(2-methylbutanoyl)indene-1,3-dione
SMILESCCC(C)C(=O)C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H14O3/c1-3-8(2)12(15)11-13(16)9-6-4-5-7-10(9)14(11)17/h4-8,11H,3H2,1-2H3
InChIKeyMYRSLGKWJRNBIN-UHFFFAOYSA-N
XLogP2.30
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(2R)-2-phenyl-2-(4-propan-2-ylphenyl)acetyl]indene-1,3-dione
CID 99865070
1-(1-benzylazetidin-3-yl)-2-methylbutan-1-one
CID 170701764
2-methyl-1-[(2R,3R)-3-phenyloxiran-2-yl]butan-1-one
CID 14288141
2-[2-(4-chlorophenyl)-2-phenylacetyl]indene-1,3-dione;hydrochloride
CID 67831677
silver 2-[2-(4-chlorophenyl)-2-phenylacetyl]indene-1,3-dione
CID 23618747
3-(2,2-dichloroacetyl)-1-methylquinoline-2,4-dione
CID 71331151
1-(2,3-dihydro-1-benzothiophen-2-yl)-2-methylbutan-1-one
CID 130171276
anthracene-9,10-dione;propane
CID 162068050
(2R)-3-[(4-ethylphenyl)methylidene]-1,4-dioxonaphthalene-2-carboxylic acid
CID 67308807
2-methylbutanoyl(triphenyl)phosphanium
CID 175177571
(1,3-dioxoisoindol-2-yl)oxyphosphanyl 2-methylbutanoate
CID 140809775
ethyl 2-(1,3-dioxoinden-2-yl)acetate
CID 13130488

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutanoyl)indene-1,3-dione?
The IUPAC name of 2-(2-methylbutanoyl)indene-1,3-dione (CID 70636763) is 2-(2-methylbutanoyl)indene-1,3-dione.
What is the SMILES notation for 2-(2-methylbutanoyl)indene-1,3-dione?
The canonical SMILES for 2-(2-methylbutanoyl)indene-1,3-dione is CCC(C)C(=O)C1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(2-methylbutanoyl)indene-1,3-dione?
The InChIKey is MYRSLGKWJRNBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3/c1-3-8(2)12(15)11-13(16)9-6-4-5-7-10(9)14(11)17/h4-8,11H,3H2,1-2H3.
What are the key properties of 2-(2-methylbutanoyl)indene-1,3-dione?
2-(2-methylbutanoyl)indene-1,3-dione has a molecular weight of 230.26 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutanoyl)indene-1,3-dione is sourced from PubChem (CID 70636763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).