(3,8,8-trimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)methyl acetate

• ChemBase ID: 182473
• Molecular Formular: C16H26O2
• Molecular Mass: 250.37644
• Monoisotopic Mass: 250.19328007
• SMILES: C12=C(CC(C(C1)COC(=O)C)C)CCCC2(C)C
• Canonical SMILES: CC(=O)OCC1CC2=C(CC1C)CCCC2(C)C
• InChI: InChI=1S/C16H26O2/c1-11-8-13-6-5-7-16(3,4)15(13)9-14(11)10-18-12(2)17/h11,14H,5-10H2,1-4H3
• InChIKey: MTMDZEWVBCJJHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,8,8-trimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)methyl acetate
• IUPAC Traditional name: (3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)methyl acetate

Database IDs

• PubChem SID: 164238383
• PubChem CID: 540132

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4611292
• LogD (pH = 7.4): 3.4611292
• Log P: 3.4611292
• Molar Refractivity: 73.8105 cm^3
• Polarizability: 29.267078 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds