3,8-Dimethylundecane
Basic information
- CAS
17301-30-3- Standard SMILES
CCCC(C)CCCCC(C)CC- InChIKey
WOGVWUCXENBLIV-UHFFFAOYSA-N- Molecular formula
- C13H28
- Average molar mass
- 184.36 g/mol
- Monoisotopic mass
- 184.21910089
Overview
3,8-dimethylundecane is an alkane that is undecane substituted by methyl groups at positions 3 and 8. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of an undecane.
Names & identifiers
- Preferred name
- 3,8-Dimethylundecane
- IUPAC
- 3,8-dimethylundecane
- English name
- UNDECANE,3,8-DIMETHYL-
- Molecular formula
- C13H28
- Molecular weight
- 184.36
Names & synonyms
3,8-DimethylundecaneUndecane, 3,8-dimethyl-CHEBI:84243DTXSID50880814Undecane, 3,8dimethylRefChem:91926DTXCID201022170WOGVWUCXENBLIV-UHFFFAOYSA-N17301-30-33,8-Dimethylundecane #SCHEMBL4452105SCHEMBL4452107
Show more names
UNDECANE,3,8-DIMETHYL-
NS00096089Q27157613
Database identifiers
- CAS
17301-30-3- PubChem CID
- 86540
- DTXSID
DTXSID50880814- ChEBI
CHEBI:84243- Nikkaji
- J125.228C
Properties
Computed structural properties
- XLogP
- 6.7
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 8
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 96.2
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Aliphatics, Saturated (>C11)
Physicochemical properties
- Boiling point
- 223 · 223.0±7.0 °C(Predicted)
- Density
- 0.755 · 0.755±0.06 g/cm3(Predicted)
- LogP
- 7.019 · 7.019 (est)
- EPA Substance Registry System
- 3 · Undecane, 3,8-dimethyl- (17301-30-3)
Chemistry & industry
Additional notes
DefinitionChEBI: 3,8-dimethylundecane is an alkane that is undecane substituted by methyl groups at positions 3 and 8. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of an undecane.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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