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5,5-Dimethoxypentanal

CAT: 0926-ACA78930-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-ACA78930-01Size:50 mg
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CAS Number
50789-30-5
MDL Number
MFCD07780240
Smiles
COC (CCCC=O) OC
Molecular Formula
C7H14O3
Molecular Weight
146.18 g/mol
Controlled
No

Chemical Information

Pentanal, 5,5-dimethoxy-
CAS Number50789-30-5
PubChem CID170903
IUPAC Name5,5-dimethoxypentanal
Molecular FormulaC7H14O3
Molecular Weight146.18
XLogP0.2
Topological Polar Surface Area35.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count10
Formal Charge0
Complexity78
SMILES
COC(CCCC=O)OC
InChI
InChI=1S/C7H14O3/c1-9-7(10-2)5-3-4-6-8/h6-7H,3-5H2,1-2H3
InChIKey
USXHLNDEUDDSKZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pentanal, 5,5-dimethoxy-
CAS: 50789-30-5
CID: 170903
Formula: C7H14O3
MW: 146.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight146.18
XLogP30.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass146.094294304
Monoisotopic Mass146.094294304
Topological Polar Surface Area35.5 Ų
Heavy Atom Count10
Formal Charge0
Complexity78.9
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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