2,2-diacetyl-3-oxobutanoic acid;propane-1,2,3-triol

C11H18O8 — CID 158102004

IUPAC2,2-diacetyl-3-oxobutanoic acid;propane-1,2,3-triol
SMILESCC(=O)C(C(C)=O)(C(C)=O)C(=O)O.OCC(O)CO
InChIInChI=1S/C8H10O5.C3H8O3/c1-4(9)8(5(2)10,6(3)11)7(12)13;4-1-3(6)2-5/h1-3H3,(H,12,13);3-6H,1-2H2
InChIKeyFPJLAVJOOILQSE-UHFFFAOYSA-N
MW278.26 g/mol
LogP-1.84
Rot. Bonds6

About 2,2-diacetyl-3-oxobutanoic acid;propane-1,2,3-triol

2,2-diacetyl-3-oxobutanoic acid;propane-1,2,3-triol (PubChem CID 158102004) has the molecular formula C11H18O8 and a molecular weight of 278.26 g/mol. Its IUPAC name is 2,2-diacetyl-3-oxobutanoic acid;propane-1,2,3-triol.

Molecular Properties

Compound Name2,2-diacetyl-3-oxobutanoic acid;propane-1,2,3-triol
PubChem CID158102004
Molecular FormulaC11H18O8
Molecular Weight278.26 g/mol
Exact Mass278.10
IUPAC Name2,2-diacetyl-3-oxobutanoic acid;propane-1,2,3-triol
SMILESCC(=O)C(C(C)=O)(C(C)=O)C(=O)O.OCC(O)CO
InChIInChI=1S/C8H10O5.C3H8O3/c1-4(9)8(5(2)10,6(3)11)7(12)13;4-1-3(6)2-5/h1-3H3,(H,12,13);3-6H,1-2H2
InChIKeyFPJLAVJOOILQSE-UHFFFAOYSA-N
XLogP-1.84
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 5-1.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2,2-diacetyl-3-oxobutanoic acid;propane-1,2,3-triol?
The IUPAC name of 2,2-diacetyl-3-oxobutanoic acid;propane-1,2,3-triol (CID 158102004) is 2,2-diacetyl-3-oxobutanoic acid;propane-1,2,3-triol.
What is the SMILES notation for 2,2-diacetyl-3-oxobutanoic acid;propane-1,2,3-triol?
The canonical SMILES for 2,2-diacetyl-3-oxobutanoic acid;propane-1,2,3-triol is CC(=O)C(C(C)=O)(C(C)=O)C(=O)O.OCC(O)CO.
What is the InChIKey of 2,2-diacetyl-3-oxobutanoic acid;propane-1,2,3-triol?
The InChIKey is FPJLAVJOOILQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O5.C3H8O3/c1-4(9)8(5(2)10,6(3)11)7(12)13;4-1-3(6)2-5/h1-3H3,(H,12,13);3-6H,1-2H2.
What are the key properties of 2,2-diacetyl-3-oxobutanoic acid;propane-1,2,3-triol?
2,2-diacetyl-3-oxobutanoic acid;propane-1,2,3-triol has a molecular weight of 278.26 g/mol, XLogP of -1.84, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diacetyl-3-oxobutanoic acid;propane-1,2,3-triol is sourced from PubChem (CID 158102004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).