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4-Oxopentanal

CAT: 0926-AAA62696-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-AAA62696-01Size:25 mg
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CAS Number
626-96-0
MDL Number
MFCD12545900
Smiles
CC (=O) CCC=O
Molecular Formula
C5H8O2
Molecular Weight
100.12 g/mol
Controlled
No

Chemical Information

4-Oxopentanal

4-oxopentanal is a ketoaldehyde that is pentanal substituted by an oxo group at position 4. It has a role as a metabolite.

CAS Number626-96-0
PubChem CID164702
IUPAC Name4-oxopentanal
Molecular FormulaC5H8O2
Molecular Weight100.12
XLogP-0.7
Topological Polar Surface Area34.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count7
Formal Charge0
Complexity76
SMILES
CC(=O)CCC=O
InChI
InChI=1S/C5H8O2/c1-5(7)3-2-4-6/h4H,2-3H2,1H3
InChIKey
KEHNRUNQZGRQHU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Oxopentanal
CAS: 626-96-0
CID: 164702
Formula: C5H8O2
MW: 100.12
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight100.12
XLogP3-0.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass100.052429494
Monoisotopic Mass100.052429494
Topological Polar Surface Area34.1 Ų
Heavy Atom Count7
Formal Charge0
Complexity76.1
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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