5-[(3R,5S,7s)-adamantan-1-ylmethoxy]pentanal

• ChemBase ID: 159536
• Molecular Formular: C16H26O2
• Molecular Mass: 250.37644
• Monoisotopic Mass: 250.19328007
• SMILES: [C@@H]12C[C@H]3C[C@@H](C1)CC(C2)(C3)COCCCCC=O
• Canonical SMILES: O=CCCCCOCC12C[C@@H]3C[C@H](C2)C[C@H](C1)C3
• InChI: InChI=1S/C16H26O2/c17-4-2-1-3-5-18-12-16-9-13-6-14(10-16)8-15(7-13)11-16/h4,13-15H,1-3,5-12H2/t13-,14+,15-,16?
• InChIKey: RKOWZXQOTUDIQG-WHEYWXMQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3R,5S,7s)-adamantan-1-ylmethoxy]pentanal
• IUPAC Traditional name: 5-[(3R,5S,7s)-adamantan-1-ylmethoxy]pentanal
• Synonyms: 5-(Tricyclo[3.3.1.13,7]dec-1-ylmethoxy)pentanal; 5-(Adamant-1-yl-methoxy)pentanal

Database IDs

• CAS Number: 202577-32-0
• PubChem SID: 162253671
• PubChem CID: 16106703

CALCULATED PROPERTIES

• Acid pKa: 15.237326
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8400488
• LogD (pH = 7.4): 2.8400488
• Log P: 2.8400488
• Molar Refractivity: 72.4116 cm^3
• Polarizability: 28.77548 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Ethyl Acetate
• Apperance: Yellow Oil