4,4'-Diheptanoyloxydiphenyldiacetylene
Basic information
- CAS
92341-27-0- Standard SMILES
CCCCCCC(=O)Oc1ccc(C#CC#Cc2ccc(OC(=O)CCCCCC)cc2)cc1- InChIKey
SUMRTVAVHVZJSN-UHFFFAOYSA-N- Molecular formula
- C30H34O4
- Average molar mass
- 458.6 g/mol
- Monoisotopic mass
- 458.24570956
Names & identifiers
- Preferred name
- 4,4'-Diheptanoyloxydiphenyldiacetylene
- IUPAC
- [4-[4-(4-heptanoyloxyphenyl)buta-1,3-diynyl]phenyl] heptanoate
Names & synonyms
4,4'-Diheptanoyloxydiphenyldiacetylene92341-27-0DTXSID102389781,3-butadiyne-1,4-diylbis(1,4-phenyleneheptanoate)(Buta-1,3-diyne-1,4-diyl)di(4,1-phenylene) diheptanoate
Database identifiers
- CAS
92341-27-0- PubChem CID
- 145240
- DTXSID
DTXSID10238978
Properties
Computed structural properties
- XLogP
- 8.7
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 17
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 663
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical structure
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Compound notes
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