bis(2-oxopropanoic acid);bis(propane-1,2,3-triol)

C12H24O12 — CID 175927088

IUPACbis(2-oxopropanoic acid);bis(propane-1,2,3-triol)
SMILESCC(=O)C(=O)O.CC(=O)C(=O)O.OCC(O)CO.OCC(O)CO
InChIInChI=1S/2C3H8O3.2C3H4O3/c2*4-1-3(6)2-5;2*1-2(4)3(5)6/h2*3-6H,1-2H2;2*1H3,(H,5,6)
InChIKeyVHRWAUJMFJNQBK-UHFFFAOYSA-N
MW360.31 g/mol
LogP-4.02
Rot. Bonds6

About bis(2-oxopropanoic acid);bis(propane-1,2,3-triol)

bis(2-oxopropanoic acid);bis(propane-1,2,3-triol) (PubChem CID 175927088) has the molecular formula C12H24O12 and a molecular weight of 360.31 g/mol. Its IUPAC name is bis(2-oxopropanoic acid);bis(propane-1,2,3-triol).

Molecular Properties

Compound Namebis(2-oxopropanoic acid);bis(propane-1,2,3-triol)
PubChem CID175927088
Molecular FormulaC12H24O12
Molecular Weight360.31 g/mol
Exact Mass360.13
IUPAC Namebis(2-oxopropanoic acid);bis(propane-1,2,3-triol)
SMILESCC(=O)C(=O)O.CC(=O)C(=O)O.OCC(O)CO.OCC(O)CO
InChIInChI=1S/2C3H8O3.2C3H4O3/c2*4-1-3(6)2-5;2*1-2(4)3(5)6/h2*3-6H,1-2H2;2*1H3,(H,5,6)
InChIKeyVHRWAUJMFJNQBK-UHFFFAOYSA-N
XLogP-4.02
TPSA230.12 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.31
LogP ≤ 5-4.02
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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CID 122512063
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CID 162197824
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Frequently Asked Questions

What is the IUPAC name of bis(2-oxopropanoic acid);bis(propane-1,2,3-triol)?
The IUPAC name of bis(2-oxopropanoic acid);bis(propane-1,2,3-triol) (CID 175927088) is bis(2-oxopropanoic acid);bis(propane-1,2,3-triol).
What is the SMILES notation for bis(2-oxopropanoic acid);bis(propane-1,2,3-triol)?
The canonical SMILES for bis(2-oxopropanoic acid);bis(propane-1,2,3-triol) is CC(=O)C(=O)O.CC(=O)C(=O)O.OCC(O)CO.OCC(O)CO.
What is the InChIKey of bis(2-oxopropanoic acid);bis(propane-1,2,3-triol)?
The InChIKey is VHRWAUJMFJNQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H8O3.2C3H4O3/c2*4-1-3(6)2-5;2*1-2(4)3(5)6/h2*3-6H,1-2H2;2*1H3,(H,5,6).
What are the key properties of bis(2-oxopropanoic acid);bis(propane-1,2,3-triol)?
bis(2-oxopropanoic acid);bis(propane-1,2,3-triol) has a molecular weight of 360.31 g/mol, XLogP of -4.02, 6 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-oxopropanoic acid);bis(propane-1,2,3-triol) is sourced from PubChem (CID 175927088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).