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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Related Compounds

2-hydroxyindene-1,3-dione
CID 10219583
CID 171415133
CID 171415133
4a,9a-dihydroanthracene-9,10-dione;ethane
CID 90920478
(8,10-dioxo-9-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenyl)thallium
CID 134863179
(1S,3S,12S,14S)-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-5,7,9,16,18,20-hexaene-4,11,15,22-tetrone
CID 92537111
(1S,3R,12S,14S)-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-5,7,9,16,18,20-hexaene-4,11,15,22-tetrone
CID 98085181
(3R)-3-tert-butyl-2,3-dihydroinden-1-one
CID 158775656
9-[2-(9H-fluoren-9-yl)propan-2-yl]-9H-fluorene
CID 22619280
3-(3-tert-butylcyclohexyl)naphthalene-1,2,4-trione
CID 57201426
2-tert-butyltricyclo[10.4.0.03,8]hexadeca-1(12),3,5,7-tetraene-9,11-dione
CID 162498995
1,3-ditert-butyl-3H-indol-2-one
CID 11368584
(4aS,9aS)-1,4,4a,9a-tetrahydroanthracene-9,10-dione
CID 98115769

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).