1-[(1R)-1,2,4-trimethylcyclohex-3-en-1-yl]but-3-en-1-ol

• ChemBase ID: 183233
• Molecular Formular: C13H22O
• Molecular Mass: 194.31318
• Monoisotopic Mass: 194.16706532
• SMILES: [C@]1(C(C=C(CC1)C)C)(C(O)CC=C)C
• Canonical SMILES: C[C@]1(CCC(=CC1C)C)C(CC=C)O
• InChI: InChI=1S/C13H22O/c1-5-6-12(14)13(4)8-7-10(2)9-11(13)3/h5,9,11-12,14H,1,6-8H2,2-4H3/t11?,12?,13-/m1/s1
• InChIKey: MTPLJAXATTYXJL-WXRRBKDZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R)-1,2,4-trimethylcyclohex-3-en-1-yl]but-3-en-1-ol
• IUPAC Traditional name: 1-[(1R)-1,2,4-trimethylcyclohex-3-en-1-yl]but-3-en-1-ol

Database IDs

• PubChem SID: 164239143
• PubChem CID: 16395647

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2218435
• LogD (pH = 7.4): 3.221844
• Log P: 3.221844
• Molar Refractivity: 61.9395 cm^3
• Polarizability: 24.113565 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds