Isozizanoic acid
Basic information
- CAS
16202-79-2- Standard SMILES
CC1=C2CCC(C(=O)O)C23CCC(C3)C1(C)C- InChIKey
DHPMFKAJSXGYDJ-UHFFFAOYSA-N- Molecular formula
- C15H22O2
- Average molar mass
- 234.33 g/mol
- Monoisotopic mass
- 234.16197994
Names & identifiers
- Preferred name
- Isozizanoic acid
- IUPAC
- 6,7,7-trimethyltricyclo[6.2.1.01,5]undec-5-ene-2-carboxylic acid
- English name
- (3S)-2,3,4,5,6,7-Hexahydro-7,7,8-trimethyl-1H-3aα,6α-methanoazulene-3α-carboxylic acid
- Molecular formula
- C15H22O2
- Molecular weight
- 234.33
Names & synonyms
ISOZIZANOIC ACID16202-79-2Isokhusenic acidDTXSID309366261H-3a,6-Methanoazulene-3-carboxylic acid, 2,3,4,5,6,7-hexahydro-7,7,8-trimethyl-, [3S-(3.alpha.,3a.alpha.,6.alpha.)]-1H-3a.alpha.,6-Methanoazulene-3-carboxylic acid, 2,3.beta.,4,5,6.beta.,7-hexahydro-7,7,8-trimethyl-6,7,7-Trimethyl-tricyclo[6.2.1.01,5 ]undec-5-en-2-yl carboxylic acid7,7,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-3a,6-methanoazulene-3-carboxylic acid(3S,3aS,6R)-7,7,8-Trimethyl-2,3,4,5,6,7-hexahydro-1H-3a,6-methanoazulene-3-carboxylic acid1H-3a,6-Methanoazulene-3-carboxylic acid, 2,3,4,5,6,7-hexahydro-7,7,8-trimethyl-, (3S,3aS,6R)-(3S)-2,3,4,5,6,7-Hexahydro-7,7,8-trimethyl-1H-3aα,6α-methanoazulene-3α-carboxylic acid
Database identifiers
- CAS
16202-79-2- PubChem CID
- 27749
- DTXSID
DTXSID30936626
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 419
Physicochemical properties
- Boiling point
- 363.6 · 363.6±11.0 °C(Predicted)
- Density
- 1.11 · 1.11±0.1 g/cm3(Predicted)
- pka
- 4.74 · 4.74±0.60(Predicted)
Related reactions
2 records
Compound notes
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