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(S) -3-Methyl-pentanoic acid

CAT: 0024-sc-272410Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-272410Size:100 mg
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CAS Number
1730-92-3

Chemical Information

(S)-3-methyl-pentanoic acid
CAS Number1730-92-3
PubChem CID642230
IUPAC Name(3S)-3-methylpentanoic acid
Molecular FormulaC6H12O2
Molecular Weight116.16
XLogP1.6
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count8
Formal Charge0
Complexity78
SMILES
CC[C@H](C)CC(=O)O
InChI
InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/t5-/m0/s1
InChIKey
IGIDLTISMCAULB-YFKPBYRVSA-N
Chemical Structure
2D Structure
2D structure of (S)-3-methyl-pentanoic acid
CAS: 1730-92-3
CID: 642230
Formula: C6H12O2
MW: 116.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight116.16
XLogP31.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass116.083729621
Monoisotopic Mass116.083729621
Topological Polar Surface Area37.3 Ų
Heavy Atom Count8
Formal Charge0
Complexity78.6
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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