acetyl 2,4-diacetyloxy-4-hydroxy-3-oxobutanoate

C10H12O9 — CID 57207547

IUPACacetyl 2,4-diacetyloxy-4-hydroxy-3-oxobutanoate
SMILESCC(=O)OC(=O)C(OC(C)=O)C(=O)C(O)OC(C)=O
InChIInChI=1S/C10H12O9/c1-4(11)17-8(10(16)19-6(3)13)7(14)9(15)18-5(2)12/h8-9,15H,1-3H3
InChIKeyOTLMHFKAYYPYOA-UHFFFAOYSA-N
MW276.20 g/mol
LogP-1.54
Rot. Bonds5

About acetyl 2,4-diacetyloxy-4-hydroxy-3-oxobutanoate

acetyl 2,4-diacetyloxy-4-hydroxy-3-oxobutanoate (PubChem CID 57207547) has the molecular formula C10H12O9 and a molecular weight of 276.20 g/mol. Its IUPAC name is acetyl 2,4-diacetyloxy-4-hydroxy-3-oxobutanoate.

Molecular Properties

Compound Nameacetyl 2,4-diacetyloxy-4-hydroxy-3-oxobutanoate
PubChem CID57207547
Molecular FormulaC10H12O9
Molecular Weight276.20 g/mol
Exact Mass276.05
IUPAC Nameacetyl 2,4-diacetyloxy-4-hydroxy-3-oxobutanoate
SMILESCC(=O)OC(=O)C(OC(C)=O)C(=O)C(O)OC(C)=O
InChIInChI=1S/C10H12O9/c1-4(11)17-8(10(16)19-6(3)13)7(14)9(15)18-5(2)12/h8-9,15H,1-3H3
InChIKeyOTLMHFKAYYPYOA-UHFFFAOYSA-N
XLogP-1.54
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.20
LogP ≤ 5-1.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

acetyl (2R)-2-aminopropanoate
CID 11829476
acetyl 2-nitrooxy-3-oxobutanoate
CID 139618510
4-acetyloxy-3-hydroxy-4-oxobutanoic acid
CID 22352104
1-O-acetyl 4-O-(4-acetyloxy-3-hydroxy-4-oxobutanoyl) 2-hydroxybutanedioate
CID 88731949
4-acetyloxy-2,3-dihydroxy-4-oxobutanoic acid;hydrate
CID 174347069
acetyl 2-acetyl-3-oxobutanoate;yttrium
CID 174647881
acetyl (2R)-2-amino-3-sulfanylpropanoate;azane
CID 87963097
(2,2,6,6-tetramethyl-3,5-dioxoheptan-4-yl) acetate
CID 10466915
acetyl (2R)-2-acetyloxy-2-phenylacetate
CID 57080873
acetyl acetate;hydrochloride
CID 87138027
CID 160689228
CID 160689228
acetyl acetate;chromium(2+)
CID 19978523

Frequently Asked Questions

What is the IUPAC name of acetyl 2,4-diacetyloxy-4-hydroxy-3-oxobutanoate?
The IUPAC name of acetyl 2,4-diacetyloxy-4-hydroxy-3-oxobutanoate (CID 57207547) is acetyl 2,4-diacetyloxy-4-hydroxy-3-oxobutanoate.
What is the SMILES notation for acetyl 2,4-diacetyloxy-4-hydroxy-3-oxobutanoate?
The canonical SMILES for acetyl 2,4-diacetyloxy-4-hydroxy-3-oxobutanoate is CC(=O)OC(=O)C(OC(C)=O)C(=O)C(O)OC(C)=O.
What is the InChIKey of acetyl 2,4-diacetyloxy-4-hydroxy-3-oxobutanoate?
The InChIKey is OTLMHFKAYYPYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O9/c1-4(11)17-8(10(16)19-6(3)13)7(14)9(15)18-5(2)12/h8-9,15H,1-3H3.
What are the key properties of acetyl 2,4-diacetyloxy-4-hydroxy-3-oxobutanoate?
acetyl 2,4-diacetyloxy-4-hydroxy-3-oxobutanoate has a molecular weight of 276.20 g/mol, XLogP of -1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2,4-diacetyloxy-4-hydroxy-3-oxobutanoate is sourced from PubChem (CID 57207547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).