6-(cyclohexylidenemethyl)-3,4-dihydro-2H-pyran-5-carboxylic acid
Basic information
- CAS
63014-66-4- Standard SMILES
O=C(O)C1=C(C=C2CCCCC2)OCCC1- InChIKey
JXHNNJGVMILZBW-UHFFFAOYSA-N- Molecular formula
- C13H18O3
- Average molar mass
- 222.28 g/mol
- Monoisotopic mass
- 222.12559443
Names & identifiers
- Preferred name
- 6-(cyclohexylidenemethyl)-3,4-dihydro-2H-pyran-5-carboxylic acid
- IUPAC
- 6-(cyclohexylidenemethyl)-3,4-dihydro-2H-pyran-5-carboxylic acid
- English name
- 2-(cyclohexylidenemethyl)-5,6-dihydro-4H-pyran-3-carboxylic acid
- Molecular formula
- C13H18O3
- Molecular weight
- 222.28
Names & synonyms
63014-66-46-(cyclohexylidenemethyl)-3,4-dihydro-2H-pyran-5-carboxylic acidNSC295399DTXSID503155502-(CYCLOHEXYLIDENEMETHYL)-5,6-DIHYDRO-4H-PYRAN-3-CARBOXYLIC ACIDNSC-295399DB-3128292H-Pyran-5-carboxylic acid, 6-(cyclohexylidenemethyl)-3,4-dihydro-
Database identifiers
- CAS
63014-66-4- PubChem CID
- 325847
- DTXSID
DTXSID50315550
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 331
Physicochemical properties
- Melting point
- 116 · 116-118 °C(Solv: ethanol (64-17-5))
- Boiling point
- 379.6 · 379.6±31.0 °C(Predicted)
- Density
- 1.243 · 1.243±0.06 g/cm3(Predicted)
- pka
- 5.16 · 5.16±0.20(Predicted)
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Compound notes
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