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3-Ethoxy-4-methylpentanoic acid

CAT: 0926-UFC04027-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-UFC04027-01Size:50 mg
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CAS Number
1394040-27-7
MDL Number
MFCD22375339
Smiles
CCOC (CC (=O) O) C (C) C
Molecular Formula
C8H16O3
Molecular Weight
160.21 g/mol
Controlled
No

Chemical Information

3-Ethoxy-4-methylpentanoic acid
CAS Number1394040-27-7
PubChem CID71756090
IUPAC Name3-ethoxy-4-methylpentanoic acid
Molecular FormulaC8H16O3
Molecular Weight160.21
XLogP1.3
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count11
Formal Charge0
Complexity121
SMILES
CCOC(CC(=O)O)C(C)C
InChI
InChI=1S/C8H16O3/c1-4-11-7(6(2)3)5-8(9)10/h6-7H,4-5H2,1-3H3,(H,9,10)
InChIKey
QTMMKLKTPSAIPQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Ethoxy-4-methylpentanoic acid
CAS: 1394040-27-7
CID: 71756090
Formula: C8H16O3
MW: 160.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight160.21
XLogP31.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass160.109944368
Monoisotopic Mass160.109944368
Topological Polar Surface Area46.5 Ų
Heavy Atom Count11
Formal Charge0
Complexity121
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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