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4-Methyl-3-oxohexanenitrile

CAT: 0926-SBA12466-01Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0926-SBA12466-01Size:250 mg
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CAS Number
42124-66-3
MDL Number
MFCD11187386
Smiles
CCC (C) C (=O) CC#N
Molecular Formula
C7H11NO
Molecular Weight
125.17 g/mol
Controlled
No

Chemical Information

4-Methyl-3-oxohexanenitrile
CAS Number42124-66-3
PubChem CID18978024
IUPAC Name4-methyl-3-oxohexanenitrile
Molecular FormulaC7H11NO
Molecular Weight125.17
XLogP1.2
Topological Polar Surface Area40.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count9
Formal Charge0
Complexity142
SMILES
CCC(C)C(=O)CC#N
InChI
InChI=1S/C7H11NO/c1-3-6(2)7(9)4-5-8/h6H,3-4H2,1-2H3
InChIKey
XWIHHAWAPXYFOX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Methyl-3-oxohexanenitrile
CAS: 42124-66-3
CID: 18978024
Formula: C7H11NO
MW: 125.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight125.17
XLogP31.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass125.084063974
Monoisotopic Mass125.084063974
Topological Polar Surface Area40.9 Ų
Heavy Atom Count9
Formal Charge0
Complexity142
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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