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4-Methylundecane

CAT: 1596-AR-U01230-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-U01230-02Size:25 Units
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CAS Number
2980-69-0
Molecular Formula
C12H26
Molecular Weight
170.34
API Name
Undecane

Chemical Information

4-Methylundecane

4-methylundecane is an alkane that is undecane substituted by a methyl group at position 4. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of an undecane.

CAS Number2980-69-0
PubChem CID520454
IUPAC Name4-methylundecane
Molecular FormulaC12H26
Molecular Weight170.33
XLogP6.4
Topological Polar Surface Area0
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count8
Heavy Atom Count12
Formal Charge0
Complexity76
SMILES
CCCCCCCC(C)CCC
InChI
InChI=1S/C12H26/c1-4-6-7-8-9-11-12(3)10-5-2/h12H,4-11H2,1-3H3
InChIKey
KNMXZGDUJVOTOC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Methylundecane
CAS: 2980-69-0
CID: 520454
Formula: C12H26
MW: 170.33
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight170.33
XLogP36.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count8
Exact Mass170.203450829
Monoisotopic Mass170.203450829
Topological Polar Surface Area0 Ų
Heavy Atom Count12
Formal Charge0
Complexity76.1
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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