4,5-Dihydroxy-2,3-Pentanedione

CAT: 0926-FD180770-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-FD180770-01Size:5 mg

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CAS Number

142937-55-1

Smiles

CC (=O) C (=O) C (CO) O

Molecular Formula

C5H8O4

Molecular Weight

132.11 g/mol

Controlled

Chemical Information

4,5-Dihydroxy-2,3-pentanedione

4,5-Dihydroxy-2,3-pentanedione is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).

CAS Number	142937-55-1
PubChem CID	443434
IUPAC Name	4,5-dihydroxypentane-2,3-dione
Molecular Formula	C5H8O4
Molecular Weight	132.11
XLogP	-1.7
Topological Polar Surface Area	74.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	9
Formal Charge	0
Complexity	129

SMILES

CC(=O)C(=O)C(CO)O

InChI

InChI=1S/C5H8O4/c1-3(7)5(9)4(8)2-6/h4,6,8H,2H2,1H3

InChIKey

UYTRITJAZOPLCZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 142937-55-1

CID: 443434

Formula: C5H8O4

MW: 132.11

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	132.11
XLogP3	-1.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	132.04225873
Monoisotopic Mass	132.04225873
Topological Polar Surface Area	74.6 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	129
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
FP35056-01	2,4-Pentanedione
FB60826-01	3-Butyl-2,4-pentanedione
FC35362	3-Chloro-2,4-pentanedione
FM60368-01	3-Methyl-2,4-pentanedione, mixture of tautomers
FD69743	5,7-Dihydroxy-2',3',4',5'-tetramethoxyflavone
DCA71121-01	2,5-Dihydroxy-3,4,6-trimethylbenzaldehyde
FD76064-01	Dimethyl 3,4-Dihydroxy-2,5-thiophenedicarboxylate
FD05355-01	Cis-3,4-Dihydroxy-2,5-dimethoxytetrahydrofuran
FD66429-01	2,4-Dihydroxy-1,3,5-trimethylbenzene
FD67425-01	3,4-Dihydroxy-5-methoxybenzaldehyde

Catalog	Name
HY-156043	4,5-Dihydroxy-2,3-pentanedione
274449	S-4,5-Dihydroxy-2,3-pentanedione (DPD, Autoinducer-2) discontinued
287454-01	2,4-Pentanedione
275981-01	3-Ethyl-2,4-pentanedione
sc-289229A	3-Phenyl-2,4-pentanedione
T67302-01	2,3-Pentanedione
TRC-C350195-10MG	3-Chloro-2,4-pentanedione
TRC-A387860-25MG	3-(Acetyloxy)-2,4-pentanedione
sc-231482	3-Benzylidene-2,4-pentanedione
OR470145	3-Isonitroso-2,4-pentanedione