Basic information
- CAS
4955-81-1- Standard SMILES
CCC1C=CC=CCC(C)C(O)C(C)(O)C(=O)C(C)C(O)C(C)C(=O)C(C)C(O)C(C)C=CC(=O)OC2C(C)C(CC1)OC1(OC(CC(C)O)C(C)CC1=O)C2C- InChIKey
QPRQJOHKNJIMGN-UHFFFAOYSA-N- Molecular formula
- C45H72O12
- Average molar mass
- 805 g/mol
- Monoisotopic mass
- 804.50237773
Names & identifiers
- Preferred name
- Einecs 234-275-5
- IUPAC
- 22-ethyl-7,11,14,15-tetrahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,3',9,13-tetrone
- English name
- METHYL 2-CHLOROACETOACETATE
- Molecular formula
- C10H8Cl2N2S
- Molecular weight
- 259.15
Names & synonyms
4955-81-122-Ethyl-7,11,14,15-tetrahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,3',9,13-tetroneEINECS 234-275-5DTXSID40964253NS00087381Formanilide, 2',4'-dichloro-1-cyano-N-ethylthio- (7CI,8CI)
Database identifiers
- CAS
4955-81-1- PubChem CID
- 408692
- DTXSID
DTXSID40964253
Properties
Computed structural properties
- XLogP
- 6.1
- Topological polar surface area
- 197 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 3
- Heavy atoms
- 57
- Formal charge
- 0
- Complexity
- 1,470
Physicochemical properties
- Boiling point
- 108 °C · 108 °C(Press: 0.09 Torr)
- Density
- 1.418 · 1.418±0.06 g/cm3(Predicted)
- pka
- -4.47 · -4.47±0.50(Predicted)
Chemistry & industry
Suppliers1 total
ASDI-INTER[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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