Nemotin
Basic information
- CAS
502-12-5- Standard SMILES
C#CC#CC=C=CC1CCC(=O)O1- InChIKey
FRTIRZDYHKNXHV-UHFFFAOYSA-N- Molecular formula
- C11H8O2
- Average molar mass
- 172.18 g/mol
- Monoisotopic mass
- 172.05242949
Names & identifiers
- Preferred name
- Nemotin
- IUPAC
- 5-hepta-1,2-dien-4,6-diynyloxolan-2-one
- English name
- 4,5-Dihydro-5-(1,2-heptadiene-4,6-diyn-1-yl)-2(3H)-furanone
- Molecular formula
- C11H8O2
- Molecular weight
- 172.18
Names & synonyms
NemotinUndeca-5,6-diene-8,10-diyn-4-olideRefChem:1092305502-12-55-(1,2-Heptadiene-4,6-diynyl)dihydro-2(3H)-furanoneBRN 01258552(3H)-FURANONE, 5-(1,2-HEPTADIENE-4,6-DIYNYL)DIHYDRO-4-17-00-05182 (Beilstein Handbook Reference)SCHEMBL10434594DTXSID70964529LMFA07040147TN10452
Show more names
5-(1,2-Heptadiene-4,6-diynyl)-4,5-dihydro-2(3H)-furanone4,5-Dihydro-5-(1,2-heptadiene-4,6-diyn-1-yl)-2(3H)-furanone2(3H)-Furanone, 5-(2S)-1,2-heptadiene-4,6-diyn-1-yldihydro-, (5S)-
5-(Hepta-1,2-diene-4,6-diyn-1-yl)oxolan-2-one
Database identifiers
- CAS
502-12-5- PubChem CID
- 10395
- DTXSID
DTXSID70964529- Nikkaji
- J6.197B
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 374
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Lactones [FA0704]
Physicochemical properties
- Boiling point
- 347.3 · 347.3±35.0 °C(Predicted)
- Density
- 1.196 · 1.196±0.06 g/cm3(Predicted)
- LogP
- 1.319 · 1.319 (est)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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