(3,4-dihydroxy-1-oxobutan-2-yl) acetate

C12H20O10 — CID 141209560

IUPAC(3,4-dihydroxy-1-oxobutan-2-yl) acetate
SMILESCC(=O)OC(C=O)C(O)CO.CC(=O)OC(C=O)C(O)CO
InChIInChI=1S/2C6H10O5/c2*1-4(9)11-6(3-8)5(10)2-7/h2*3,5-7,10H,2H2,1H3
InChIKeyKLABUOJIWFUBTN-UHFFFAOYSA-N
MW324.28 g/mol
LogP-3.06
Rot. Bonds8

About (3,4-dihydroxy-1-oxobutan-2-yl) acetate

(3,4-dihydroxy-1-oxobutan-2-yl) acetate (PubChem CID 141209560) has the molecular formula C12H20O10 and a molecular weight of 324.28 g/mol. Its IUPAC name is (3,4-dihydroxy-1-oxobutan-2-yl) acetate.

Molecular Properties

Compound Name(3,4-dihydroxy-1-oxobutan-2-yl) acetate
PubChem CID141209560
Molecular FormulaC12H20O10
Molecular Weight324.28 g/mol
Exact Mass324.11
IUPAC Name(3,4-dihydroxy-1-oxobutan-2-yl) acetate
SMILESCC(=O)OC(C=O)C(O)CO.CC(=O)OC(C=O)C(O)CO
InChIInChI=1S/2C6H10O5/c2*1-4(9)11-6(3-8)5(10)2-7/h2*3,5-7,10H,2H2,1H3
InChIKeyKLABUOJIWFUBTN-UHFFFAOYSA-N
XLogP-3.06
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.28
LogP ≤ 5-3.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) acetate
CID 19078074
(3-bromo-4,5-dihydroxy-1-oxopentan-2-yl) acetate
CID 174455651
[(2S,3R)-3,4-dihydroxy-1-oxobutan-2-yl] 2-methylprop-2-enoate
CID 87645185
[(2S,3R,4R)-3-acetyloxy-4,5-dihydroxy-1-oxopentan-2-yl] 2-hydroxypropanoate
CID 173208423
[(2R,3S,4R,5R)-3-acetyloxy-4,5,6-trihydroxy-1-oxohexan-2-yl] propanoate
CID 87698863
[(2R,3R)-3,4-dihydroxy-1-oxobutan-2-yl] (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 87662702
[(2R,3R,4R)-3,4-dihydroxy-1-oxopentan-2-yl] acetate
CID 141317796
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 2-oxopropanoate
CID 22823528
[(2R,3S,4R,5S)-3,4-diacetyloxy-6-bromo-5-hydroxy-1-oxohexan-2-yl] acetate
CID 121011851
[(2R,3S,4R,5R)-3-acetyloxy-4,5,6-trihydroxy-1-oxohexan-2-yl] butanoate
CID 87698385
[(2R,3R,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] 2-methylprop-2-enoate
CID 87644621
(3,4-dihydroxy-1-oxobutan-2-yl) benzoate
CID 174516706

Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxy-1-oxobutan-2-yl) acetate?
The IUPAC name of (3,4-dihydroxy-1-oxobutan-2-yl) acetate (CID 141209560) is (3,4-dihydroxy-1-oxobutan-2-yl) acetate.
What is the SMILES notation for (3,4-dihydroxy-1-oxobutan-2-yl) acetate?
The canonical SMILES for (3,4-dihydroxy-1-oxobutan-2-yl) acetate is CC(=O)OC(C=O)C(O)CO.CC(=O)OC(C=O)C(O)CO.
What is the InChIKey of (3,4-dihydroxy-1-oxobutan-2-yl) acetate?
The InChIKey is KLABUOJIWFUBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H10O5/c2*1-4(9)11-6(3-8)5(10)2-7/h2*3,5-7,10H,2H2,1H3.
What are the key properties of (3,4-dihydroxy-1-oxobutan-2-yl) acetate?
(3,4-dihydroxy-1-oxobutan-2-yl) acetate has a molecular weight of 324.28 g/mol, XLogP of -3.06, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxy-1-oxobutan-2-yl) acetate is sourced from PubChem (CID 141209560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).