Basic information
- CAS
59086-42-9- Standard SMILES
CCCCC(=O)C(C)CC(=O)O- InChIKey
FPRFNJXNLMZHEI-UHFFFAOYSA-N- Molecular formula
- C9H16O3
- Average molar mass
- 172.22 g/mol
- Monoisotopic mass
- 172.10994437
Names & identifiers
- Preferred name
- Octanoic acid, 3-methyl-4-oxo-
- IUPAC
- 3-methyl-4-oxooctanoic acid
Names & synonyms
Octanoic acid, 3-methyl-4-oxo-3-METHYL-4-OXOOCTANOIC ACID59086-42-9DTXSID10482737AKOS010910293
Database identifiers
- CAS
59086-42-9- PubChem CID
- 12257572
- DTXSID
DTXSID10482737
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 163
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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