2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-oxobutanoic acid)

C17H30O13 — CID 160605037

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-oxobutanoic acid)
SMILESCC(=O)CC(=O)O.CC(=O)CC(=O)O.CC(=O)CC(=O)O.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.3C4H6O3/c6-1-5(2-7,3-8)4-9;3*1-3(5)2-4(6)7/h6-9H,1-4H2;3*2H2,1H3,(H,6,7)
InChIKeyRETMJSJLWXZLPX-UHFFFAOYSA-N
MW442.41 g/mol
LogP-1.91
Rot. Bonds10

About 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-oxobutanoic acid)

2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-oxobutanoic acid) (PubChem CID 160605037) has the molecular formula C17H30O13 and a molecular weight of 442.41 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-oxobutanoic acid).

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-oxobutanoic acid)
PubChem CID160605037
Molecular FormulaC17H30O13
Molecular Weight442.41 g/mol
Exact Mass442.17
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-oxobutanoic acid)
SMILESCC(=O)CC(=O)O.CC(=O)CC(=O)O.CC(=O)CC(=O)O.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.3C4H6O3/c6-1-5(2-7,3-8)4-9;3*1-3(5)2-4(6)7/h6-9H,1-4H2;3*2H2,1H3,(H,6,7)
InChIKeyRETMJSJLWXZLPX-UHFFFAOYSA-N
XLogP-1.91
TPSA244.03 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.41
LogP ≤ 5-1.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-oxobutanoic acid
CID 96
2,2-dimethylpropane-1,3-diol;3-oxobutanoic acid
CID 121332471
nickel;3-oxobutanoic acid
CID 54611990
acetic acid;bis(2,2-bis(hydroxymethyl)propane-1,3-diol)
CID 173446571
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite;3-oxobutanoic acid
CID 88820823
ethene;3-oxobutanoic acid
CID 160700842
3-oxobutanoic acid;propane;zirconium
CID 175002834
3-oxobutanoic acid;sulfurous acid
CID 88749298
dihydroxy(dioxo)chromium;3-oxobutanoic acid
CID 87498102
iron;2-methylpropane;3-oxobutanoic acid
CID 161333798
calcium;3-oxobutanoic acid;carbonate
CID 175960465
chloroethane;3-oxobutanoic acid
CID 174461948

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-oxobutanoic acid)?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-oxobutanoic acid) (CID 160605037) is 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-oxobutanoic acid).
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-oxobutanoic acid)?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-oxobutanoic acid) is CC(=O)CC(=O)O.CC(=O)CC(=O)O.CC(=O)CC(=O)O.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-oxobutanoic acid)?
The InChIKey is RETMJSJLWXZLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4.3C4H6O3/c6-1-5(2-7,3-8)4-9;3*1-3(5)2-4(6)7/h6-9H,1-4H2;3*2H2,1H3,(H,6,7).
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-oxobutanoic acid)?
2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-oxobutanoic acid) has a molecular weight of 442.41 g/mol, XLogP of -1.91, 10 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-oxobutanoic acid) is sourced from PubChem (CID 160605037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).