2-Butenedioic acid (2E)-, monohexyl ester, diester with butanediol
Basic information
- CAS
63450-29-3- Standard SMILES
CCCCCCOC(=O)C=CC(=O)OCCCCOC(=O)C=CC(=O)OCCCCCC- InChIKey
RZGVXOAFMQQLRO-UHFFFAOYSA-N- Molecular formula
- C24H38O8
- Average molar mass
- 454.6 g/mol
- Monoisotopic mass
- 454.25666817
Names & identifiers
- Preferred name
- 2-Butenedioic acid (2E)-, monohexyl ester, diester with butanediol
- IUPAC
- 4-O-[4-(4-hexoxy-4-oxobut-2-enoyl)oxybutyl] 1-O-hexyl but-2-enedioate
Names & synonyms
2-Butenedioic acid (2E)-, monohexyl ester, diester with butanediolDTXSID6069826RefChem:257895DTXCID0043848
Database identifiers
- CAS
63450-29-3- PubChem CID
- 113203
- DTXSID
DTXSID6069826
Properties
Computed structural properties
- XLogP
- 5.6
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 23
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 543
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Compound notes
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