Basic information
- CAS
344338-25-6- Standard SMILES
CC(C(=O)O)c1ccc(C=C2CCCCC2=O)cc1- InChIKey
AUZUGWXLBGZUPP-UHFFFAOYSA-N- Molecular formula
- C16H18O3
- Average molar mass
- 258.31 g/mol
- Monoisotopic mass
- 258.12559444
Names & identifiers
- Preferred name
- 2-[4-(2-Oxocyclohexylidenemethyl)phenyl]propionic acid
- IUPAC
- 2-[4-[(2-oxocyclohexylidene)methyl]phenyl]propanoic acid
- English name
- Pelubiprofen Impurity
- Molecular formula
- C16H18O3
- Molecular weight
- 258.31
Names & synonyms
(E)-2-(4-((2-oxocyclohexylidene)methyl)phenyl)propanoic acidDW330SRPELUBIPROFEN [WHO-DD]DW-330SR2-(4-((2-Oxocyclohexylidene)methyl)phenyl)propanoic acid2-{4-[(2-OXOCYCLOHEXYLIDENE)METHYL]PHENYL}PROPANOIC ACIDCS 670DB12150CAS-69956-77-0CS-0011235Q27251763Z2583154614
Show more names
Pelubiprofen Impurity 32-((2-Chloroethyl)(methyl)amino)-1-phenylethan-1-ol(Z)-2-[4-(2-Oxo-cyclohexylidenemethyl)-phenyl]-propionic AcidBenzeneacetic acid, α-methyl-4-[(2-oxocyclohexylidene)methyl]-
(+-)-p-(((E)-2-Oxocyclohexylidene)methyl)hydratropic acid344338-25-6Benzeneacetic acid, alpha-methyl-4-((2-oxocyclohexylidene)methyl)-SCHEMBL22930102-[4-(2-oxocyclohexylidenemethyl)phenyl]propionic acidDTXSID80860907AUZUGWXLBGZUPP-UHFFFAOYSA-NSB18969
Database identifiers
- CAS
344338-25-6- PubChem CID
- 129678
- DTXSID
DTXSID80860907
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 375
Physicochemical properties
- Boiling point
- 457.4 · 457.4±34.0 °C(Predicted)
- Density
- 1.199 · 1.199±0.06 g/cm3(Predicted)
- pka
- 4.32 · 4.32±0.10(Predicted)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers3 total
济南百隆化学有限公司[email protected] · [email protected]
孟成科技（上海）有限公司400-820-6829 · [email protected]
北京爱科姆科技有限公司17710328343 · [email protected]
Related reactions
11 records
Compound notes
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