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4-Methylhex-3-enoic acid

CAT: 0127-OR1066579-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1066579-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
55665-79-7
MDL Number
MFCD19228429
Purity
90%
Smiles
CC/C(C)=C/CC(O)=O

Chemical Information

4-Methylhex-3-enoic acid
CAS Number55665-79-7
PubChem CID14197237
IUPAC Name(E)-4-methylhex-3-enoic acid
Molecular FormulaC7H12O2
Molecular Weight128.17
XLogP1.8
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count9
Formal Charge0
Complexity125
SMILES
CC/C(=C/CC(=O)O)/C
InChI
InChI=1S/C7H12O2/c1-3-6(2)4-5-7(8)9/h4H,3,5H2,1-2H3,(H,8,9)/b6-4+
InChIKey
VKWJULLMBKNPEC-GQCTYLIASA-N
Chemical Structure
2D Structure
2D structure of 4-Methylhex-3-enoic acid
CAS: 55665-79-7
CID: 14197237
Formula: C7H12O2
MW: 128.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight128.17
XLogP31.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass128.083729621
Monoisotopic Mass128.083729621
Topological Polar Surface Area37.3 Ų
Heavy Atom Count9
Formal Charge0
Complexity125
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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