Basic information
- CAS
892-01-3- Standard SMILES
O=C(O)CCC1(Cc2ccccc2)CCCCC1=O- InChIKey
QQWBGHWKTDIMCX-UHFFFAOYSA-N- Molecular formula
- C16H20O3
- Average molar mass
- 260.33 g/mol
- Monoisotopic mass
- 260.1412445
Names & identifiers
- Preferred name
- Hexacyprone
- IUPAC
- 3-(1-benzyl-2-oxocyclohexyl)propanoic acid
- English name
- Hexacyprone
- Molecular formula
- C16H20O3
- Molecular weight
- 260.33
Names & synonyms
Hexacyprone892-01-3Hexacyprone [INN]Esaciprone [DCIT]HexacipronoHexacypronumEsaciproneHexacypronum [INN-Latin]Hexaciprono [INN-Spanish]hexaciprona1-Benzyl-2-oxo-cyclohexanepropionic acidUNII-H1D0U7HRCG
Show more names
1-Benzyl-2-oxocyclohexanepropionic acid3-[1-(benzyl)-2-keto-cyclohexyl]propionic acidCyclohexanepropanoic acid, 2-oxo-1-(phenylmethyl)-3-[2-oxo-1-(phenylmethyl)cyclohexyl]propanoic acid
H1D0U7HRCGBRN 26550903-(1-Benzyl-2-oxocyclohexyl)propionsaeureCyclohexanepropionic acid, 1-benzyl-2-oxo-Acido 2-benzilcicloesanon-2-beta-propionico [Italian]Acido 2-benzilcicloesanon-2-beta-propionicoHexacypronum (INN-Latin)Hexaciprono (INN-Spanish)
Database identifiers
- CAS
892-01-3- PubChem CID
- 68941
- DTXSID
DTXSID80862461- ChEMBL
CHEMBL2104368- UNII
- H1D0U7HRCG
- Nikkaji
- J7.159E
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 331
Physicochemical properties
- Melting point
- 75 · 75-77 °C
- Boiling point
- 439.1 · 439.1±18.0 °C(Predicted)
- Density
- 1.139 · 1.139±0.06 g/cm3(Predicted)
- pka
- 4.6 · 4.60±0.10(Predicted)
- FDA UNII
- 1 D0U7HRCG · H1D0U7HRCG
Chemistry & industry
Suppliers2 total
苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
上海万千化工有限公司18796480002 18796480002 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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