Basic information
- CAS
116627-35-1- Standard SMILES
CCCCCCc1oc(CCCCCCCCC(=O)O)c(C)c1C- InChIKey
VCPFFDKUTASVTD-UHFFFAOYSA-N- Molecular formula
- C21H36O3
- Average molar mass
- 336.5 g/mol
- Monoisotopic mass
- 336.26644501
Names & identifiers
- Preferred name
- 5-Hexyl-3,4-dimethyl-2-furannonanoic acid
- IUPAC
- 9-(5-hexyl-3,4-dimethylfuran-2-yl)nonanoic acid
Names & synonyms
5-Hexyl-3,4-dimethyl-2-furannonanoic acidDTXSID1012696449-(5-Hexyl-3,4-dimethylfuran-2-yl)nonanoic acid116627-35-1
Database identifiers
- CAS
116627-35-1、116627-47-5- PubChem CID
- 85564628
- DTXSID
DTXSID101269644
Properties
Computed structural properties
- XLogP
- 7.2
- Topological polar surface area
- 50.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 14
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 329
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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