5-Hexyl-3,4-dimethyl-2-furanheptanoic acid
Basic information
- CAS
116627-34-0- Standard SMILES
CCCCCCc1oc(CCCCCCC(=O)O)c(C)c1C- InChIKey
QDGXPPCETYQPCB-UHFFFAOYSA-N- Molecular formula
- C19H32O3
- Average molar mass
- 308.5 g/mol
- Monoisotopic mass
- 308.23514488
Names & identifiers
- Preferred name
- 5-Hexyl-3,4-dimethyl-2-furanheptanoic acid
- IUPAC
- 7-(5-hexyl-3,4-dimethylfuran-2-yl)heptanoic acid
Names & synonyms
5-Hexyl-3,4-dimethyl-2-furanheptanoic acidDTXSID7012682327-(5-Hexyl-3,4-dimethylfuran-2-yl)heptanoic acid116627-47-5
Database identifiers
- CAS
116627-34-0、116627-47-5- PubChem CID
- 85564663
- DTXSID
DTXSID701268232
Properties
Computed structural properties
- XLogP
- 6.1
- Topological polar surface area
- 50.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 12
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 303
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Compound notes
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