5-Butyl-3-methyl-2-furannonanoic acid
Basic information
- CAS
116627-37-3- Standard SMILES
CCCCc1cc(C)c(CCCCCCCCC(=O)O)o1- InChIKey
FKRZJGPWVXVAFI-UHFFFAOYSA-N- Molecular formula
- C18H30O3
- Average molar mass
- 294.4 g/mol
- Monoisotopic mass
- 294.21949481
Names & identifiers
- Preferred name
- 5-Butyl-3-methyl-2-furannonanoic acid
- IUPAC
- 9-(5-butyl-3-methylfuran-2-yl)nonanoic acid
Names & synonyms
5-Butyl-3-methyl-2-furannonanoic acid9-(5-butyl-3-methylfuran-2-yl)nonanoic acid116627-46-4RefChem:102227DTXSID401288209
Database identifiers
- CAS
116627-37-3、116627-46-4- PubChem CID
- 85564660
- DTXSID
DTXSID401288209
Properties
Computed structural properties
- XLogP
- 5.8
- Topological polar surface area
- 50.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 12
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 278
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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