2-tert-butylindene-1,3-dione

C13H14O2 — CID 10081566

IUPAC2-tert-butylindene-1,3-dione
SMILESCC(C)(C)C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H14O2/c1-13(2,3)10-11(14)8-6-4-5-7-9(8)12(10)15/h4-7,10H,1-3H3
InChIKeyXFDWBGZKMSJWPU-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.73
Rot. Bonds

About 2-tert-butylindene-1,3-dione

2-tert-butylindene-1,3-dione (PubChem CID 10081566) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 2-tert-butylindene-1,3-dione.

Molecular Properties

Compound Name2-tert-butylindene-1,3-dione
PubChem CID10081566
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name2-tert-butylindene-1,3-dione
SMILESCC(C)(C)C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H14O2/c1-13(2,3)10-11(14)8-6-4-5-7-9(8)12(10)15/h4-7,10H,1-3H3
InChIKeyXFDWBGZKMSJWPU-UHFFFAOYSA-N
XLogP2.73
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-tert-butylindene-1,3-dione?
The IUPAC name of 2-tert-butylindene-1,3-dione (CID 10081566) is 2-tert-butylindene-1,3-dione.
What is the SMILES notation for 2-tert-butylindene-1,3-dione?
The canonical SMILES for 2-tert-butylindene-1,3-dione is CC(C)(C)C1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-tert-butylindene-1,3-dione?
The InChIKey is XFDWBGZKMSJWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c1-13(2,3)10-11(14)8-6-4-5-7-9(8)12(10)15/h4-7,10H,1-3H3.
What are the key properties of 2-tert-butylindene-1,3-dione?
2-tert-butylindene-1,3-dione has a molecular weight of 202.25 g/mol, XLogP of 2.73, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylindene-1,3-dione is sourced from PubChem (CID 10081566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).