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

C14H14O3 — CID 6733

IUPAC2-(3-methylbutanoyl)indene-1,3-dione
SMILESCC(C)CC(=O)C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H14O3/c1-8(2)7-11(15)12-13(16)9-5-3-4-6-10(9)14(12)17/h3-6,8,12H,7H2,1-2H3
InChIKeyPVWMAOPFDINGAY-UHFFFAOYSA-N
MW230.26 g/mol
LogP2.30
Rot. Bonds3

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

2-(3-methylbutanoyl)indene-1,3-dione (PubChem CID 6733) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is 2-(3-methylbutanoyl)indene-1,3-dione.

Molecular Properties

Compound Name2-(3-methylbutanoyl)indene-1,3-dione
PubChem CID6733
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name2-(3-methylbutanoyl)indene-1,3-dione
SMILESCC(C)CC(=O)C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H14O3/c1-8(2)7-11(15)12-13(16)9-5-3-4-6-10(9)14(12)17/h3-6,8,12H,7H2,1-2H3
InChIKeyPVWMAOPFDINGAY-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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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutanoyl)indene-1,3-dione?
The IUPAC name of 2-(3-methylbutanoyl)indene-1,3-dione (CID 6733) is 2-(3-methylbutanoyl)indene-1,3-dione.
What is the SMILES notation for 2-(3-methylbutanoyl)indene-1,3-dione?
The canonical SMILES for 2-(3-methylbutanoyl)indene-1,3-dione is CC(C)CC(=O)C1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(3-methylbutanoyl)indene-1,3-dione?
The InChIKey is PVWMAOPFDINGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3/c1-8(2)7-11(15)12-13(16)9-5-3-4-6-10(9)14(12)17/h3-6,8,12H,7H2,1-2H3.
What are the key properties of 2-(3-methylbutanoyl)indene-1,3-dione?
2-(3-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-(3-methylbutanoyl)indene-1,3-dione is sourced from PubChem (CID 6733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).