5-Methyl-1,3-adamantanediol
Basic information
- CAS
17837-93-3- Standard SMILES
CC12CC3CC(O)(C1)CC(O)(C3)C2- InChIKey
OJZXOFBHKPTMPZ-UHFFFAOYSA-N- Molecular formula
- C11H18O2
- Average molar mass
- 182.26 g/mol
- Monoisotopic mass
- 182.13067981
Names & identifiers
- Preferred name
- 5-Methyl-1,3-adamantanediol
- IUPAC
- 5-methyladamantane-1,3-diol
- English name
- AKOS BC-0251
- Molecular formula
- C11H18O2
- Molecular weight
- 182.26
Names & synonyms
5-methyl-1,3-adamantanediol17837-93-3DTXSID30330403RefChem:303896DTXCID002814985-methyladamantane-1,3-diolNSC252897SCHEMBL986904SCHEMBL986905SCHEMBL989039AKOS004123001NSC-252897
Show more names
AKOS BC-0251Tricyclo[3.3.1.13,7]decane-1,3-diol, 5-methyl-
Database identifiers
- CAS
17837-93-3- PubChem CID
- 429306
- DTXSID
DTXSID30330403
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 243
Physicochemical properties
- Melting point
- 186 · 186-187 °C
- Boiling point
- 313.7 · 313.7±10.0 °C(Predicted)
- Density
- 1.323 · 1.323±0.06 g/cm3(Predicted)
- pka
- 14.66 · 14.66±0.60(Predicted)
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Related reactions
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Compound notes
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