5-tert-butylinden-2-one

C13H14O — CID 175126948

IUPAC5-tert-butylinden-2-one
SMILESCC(C)(C)c1ccc2c(c1)=CC(=O)C=2
InChIInChI=1S/C13H14O/c1-13(2,3)11-5-4-9-7-12(14)8-10(9)6-11/h4-8H,1-3H3
InChIKeyFJDHMWADZZXEGV-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.13
Rot. Bonds

About 5-tert-butylinden-2-one

5-tert-butylinden-2-one (PubChem CID 175126948) has the molecular formula C13H14O and a molecular weight of 186.25 g/mol. Its IUPAC name is 5-tert-butylinden-2-one.

Molecular Properties

Compound Name5-tert-butylinden-2-one
PubChem CID175126948
Molecular FormulaC13H14O
Molecular Weight186.25 g/mol
Exact Mass186.10
IUPAC Name5-tert-butylinden-2-one
SMILESCC(C)(C)c1ccc2c(c1)=CC(=O)C=2
InChIInChI=1S/C13H14O/c1-13(2,3)11-5-4-9-7-12(14)8-10(9)6-11/h4-8H,1-3H3
InChIKeyFJDHMWADZZXEGV-UHFFFAOYSA-N
XLogP1.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butylinden-2-one?
The IUPAC name of 5-tert-butylinden-2-one (CID 175126948) is 5-tert-butylinden-2-one.
What is the SMILES notation for 5-tert-butylinden-2-one?
The canonical SMILES for 5-tert-butylinden-2-one is CC(C)(C)c1ccc2c(c1)=CC(=O)C=2.
What is the InChIKey of 5-tert-butylinden-2-one?
The InChIKey is FJDHMWADZZXEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O/c1-13(2,3)11-5-4-9-7-12(14)8-10(9)6-11/h4-8H,1-3H3.
What are the key properties of 5-tert-butylinden-2-one?
5-tert-butylinden-2-one has a molecular weight of 186.25 g/mol, XLogP of 1.13, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butylinden-2-one is sourced from PubChem (CID 175126948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).