10-hydroxy(9,9,10,11,11,11-2H6)undec-1-en-6-one

• ChemBase ID: 171428
• Molecular Formular: C11H20O2
• Molecular Mass: 184.2753
• Monoisotopic Mass: 184.14632988
• SMILES: C(O)(CCCC(=O)CCCC=C)C
• Canonical SMILES: C=CCCCC(=O)CCCC(O)C
• InChI: InChI=1S/C11H20O2/c1-3-4-5-8-11(13)9-6-7-10(2)12/h3,10,12H,1,4-9H2,2H3
• InChIKey: QOQZFWWLTAMSDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-hydroxy(9,9,10,11,11,11-^2H₆)undec-1-en-6-one
• IUPAC Traditional name: 10-hydroxy(9,9,10,11,11,11-^2H₆)undec-1-en-6-one
• Synonyms: rac 10-Hydroxy-1-undecen-6-one-d6

Database IDs

• PubChem SID: 164227338
• PubChem CID: 71749408

CALCULATED PROPERTIES

• Acid pKa: 17.759064
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4061031
• LogD (pH = 7.4): 2.4061031
• Log P: 2.4061031
• Molar Refractivity: 54.8452 cm^3
• Polarizability: 21.439919 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ether; Tetrahydrofuran
• Apperance: Pale Yellow Oil