1-(4-HEXYLPHENYL)PROP-2-EN-1-ONE

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as acetophenones. These are organic compounds containing the acetophenone structure.

Acetophenones

Organic compounds

Benzenoids

Benzene and substituted derivatives

Acetophenones

Calculated Property

kind Value Source
logP 4.82 ALOGPS
logS -5.7 ALOGPS
Water Solubility 4.71e-04 g/l ALOGPS
logP 5.02 ChemAxon
IUPAC Name 1-(4-hexylphenyl)prop-2-en-1-one ChemAxon
Traditional IUPAC Name 1-(4-hexylphenyl)prop-2-en-1-one ChemAxon
Molecular Weight 216.3187 ChemAxon
Monoisotopic Weight 216.151415262 ChemAxon
SMILES CCCCCCC1=CC=C(C=C1)C(=O)C=C ChemAxon
Molecular Formula C15H20O ChemAxon
InChI InChI=1S/C15H20O/c1-3-5-6-7-8-13-9-11-14(12-10-13)15(16)4-2/h4,9-12H,2-3,5-8H2,1H3 ChemAxon
InChIKey InChIKey=IINHTEWASPUCMH-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 17.07 ChemAxon
Refractivity 69.15 ChemAxon
Polarizability 27.01 ChemAxon
Rotatable Bond Count 7 ChemAxon
H Bond Acceptor Count 1 ChemAxon
H Bond Donor Count 0 ChemAxon
pKa (strongest acidic) 17.15 ChemAxon
pKa (strongest basic) -7.3 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 1 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 0 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Thyroid hormone receptor beta : in Human