Basic information
- CAS
29314-16-7- Standard SMILES
CCCC#CC#CCCCOC(=O)CC(C)C- InChIKey
NVMLEKVHEUTCIU-UHFFFAOYSA-N- Molecular formula
- C15H22O2
- Average molar mass
- 234.33 g/mol
- Monoisotopic mass
- 234.16197994
Overview
4,6-Decadiyn-1-ol isovalerate is a carboxylic ester.
Names & identifiers
- Preferred name
- 4,6-Decadiyn-1-ol isovalerate
- IUPAC
- deca-4,6-diynyl 3-methylbutanoate
Names & synonyms
Deca-4,6-diyn-1-yl 3-methylbutanoate4,6-Decadiyn-1-ol isovalerateRefChem:1069473Butanoic acid, 3-methyl-, 4,6-decadiyn-1-yl esterdeca-4,6-diynyl 3-methylbutanoateSCHEMBL282225254,6-Decadiyn-1-ol, isovalerateCHEBI:168311NVMLEKVHEUTCIU-UHFFFAOYSA-NDTXSID001231806LMFA07010766Isovaleric acid, 4,6-decadiynyl ester
Show more names
WE 15:429314-16-7Butanoic acid, 3-methyl-, 4,6-decadiynyl esterWE 10:4(4Y,6Y)/4:0(3Me); WE(10:4(4Y,6Y)/4:0(3Me))
Database identifiers
- CAS
29314-16-7- PubChem CID
- 528753
- DTXSID
DTXSID001231806- ChEBI
CHEBI:168311
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 8
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 340
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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