CAS 13171-00-1|4-Acetyl-6-(tert-butyl)-1,1,-dimethylindane|1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone|1-[6-(tert-Butyl)-2,3-dihydro-1,1-dimethyl-1H-inden-4-yl]ethan-1-one|Celestolid...

General Information

Structure

Molecular Formula

C₁₇H₂₄O

Molecular Mass

244.37186

Exact Mass

244.18271539

Charge

InChI

InChI=1S/C17H24O/c1-11(18)14-9-12(16(2,3)4)10-15-13(14)7-8-17(15,5)6/h9-10H,7-8H2,1-6H3

InChIKey

IKTHMQYJOWTSJO-UHFFFAOYSA-N

Canonic Smiles

CC(=O)c1cc(cc2c1CCC2(C)C)C(C)(C)C

Isomeric Smiles

O=C(c1c2c(cc(c1)C(C)(C)C)C(C)(C)CC2)C

Calculated Properties

JChem

Acid pKa

16.178307

H Acceptors

H Donor

LogD (pH = 5.5)

4.6707015

LogD (pH = 7.4)

4.6707015

Log P

4.6707015

Molar Refractivity

77.0316

Polarizability

29.704052

Polar Surface Area

17.07

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone

Synonyms

4-Acetyl-6-(tert-butyl)-1,1,-dimethylindane1-[6-(tert-Butyl)-2,3-dihydro-1,1-dimethyl-1H-inden-4-yl]ethan-1-oneCelestolide1-(6-(tert-butyl)-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)ethanoneADBI1-[6-(1,1-dimethylethyl)-2,3-dihydro-1,1-dimethyl-1H-inden-4-yl]-ethanoneCelestolideEsperone4-Acetyl-1,1-dimethyl-6-tert-butylindanCrysolide4-Acetyl-6-tert-butyl-1,1-dimethylindan

IUPAC name

1-(6-tert-butyl-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)ethan-1-one

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem SID

PubChem CID