butanedioic acid;butane-1,1-diol;2-hydroxypropanoic acid

C11H22O9 — CID 175297548

IUPACbutanedioic acid;butane-1,1-diol;2-hydroxypropanoic acid
SMILESCC(O)C(=O)O.CCCC(O)O.O=C(O)CCC(=O)O
InChIInChI=1S/C4H6O4.C4H10O2.C3H6O3/c5-3(6)1-2-4(7)8;1-2-3-4(5)6;1-2(4)3(5)6/h1-2H2,(H,5,6)(H,7,8);4-6H,2-3H2,1H3;2,4H,1H3,(H,5,6)
InChIKeyJXPVFXKAVFBTGG-UHFFFAOYSA-N
MW298.29 g/mol
LogP-0.52
Rot. Bonds6

About butanedioic acid;butane-1,1-diol;2-hydroxypropanoic acid

butanedioic acid;butane-1,1-diol;2-hydroxypropanoic acid (PubChem CID 175297548) has the molecular formula C11H22O9 and a molecular weight of 298.29 g/mol. Its IUPAC name is butanedioic acid;butane-1,1-diol;2-hydroxypropanoic acid.

Molecular Properties

Compound Namebutanedioic acid;butane-1,1-diol;2-hydroxypropanoic acid
PubChem CID175297548
Molecular FormulaC11H22O9
Molecular Weight298.29 g/mol
Exact Mass298.13
IUPAC Namebutanedioic acid;butane-1,1-diol;2-hydroxypropanoic acid
SMILESCC(O)C(=O)O.CCCC(O)O.O=C(O)CCC(=O)O
InChIInChI=1S/C4H6O4.C4H10O2.C3H6O3/c5-3(6)1-2-4(7)8;1-2-3-4(5)6;1-2(4)3(5)6/h1-2H2,(H,5,6)(H,7,8);4-6H,2-3H2,1H3;2,4H,1H3,(H,5,6)
InChIKeyJXPVFXKAVFBTGG-UHFFFAOYSA-N
XLogP-0.52
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.29
LogP ≤ 5-0.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;butane-1,1-diol;2-hydroxypropanoic acid?
The IUPAC name of butanedioic acid;butane-1,1-diol;2-hydroxypropanoic acid (CID 175297548) is butanedioic acid;butane-1,1-diol;2-hydroxypropanoic acid.
What is the SMILES notation for butanedioic acid;butane-1,1-diol;2-hydroxypropanoic acid?
The canonical SMILES for butanedioic acid;butane-1,1-diol;2-hydroxypropanoic acid is CC(O)C(=O)O.CCCC(O)O.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;butane-1,1-diol;2-hydroxypropanoic acid?
The InChIKey is JXPVFXKAVFBTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O4.C4H10O2.C3H6O3/c5-3(6)1-2-4(7)8;1-2-3-4(5)6;1-2(4)3(5)6/h1-2H2,(H,5,6)(H,7,8);4-6H,2-3H2,1H3;2,4H,1H3,(H,5,6).
What are the key properties of butanedioic acid;butane-1,1-diol;2-hydroxypropanoic acid?
butanedioic acid;butane-1,1-diol;2-hydroxypropanoic acid has a molecular weight of 298.29 g/mol, XLogP of -0.52, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;butane-1,1-diol;2-hydroxypropanoic acid is sourced from PubChem (CID 175297548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).