butanedioic acid;ethanol;2-oxopropanoic acid

C9H16O8 — CID 159309447

IUPACbutanedioic acid;ethanol;2-oxopropanoic acid
SMILESCC(=O)C(=O)O.CCO.O=C(O)CCC(=O)O
InChIInChI=1S/C4H6O4.C3H4O3.C2H6O/c5-3(6)1-2-4(7)8;1-2(4)3(5)6;1-2-3/h1-2H2,(H,5,6)(H,7,8);1H3,(H,5,6);3H,2H2,1H3
InChIKeyLCIQSGSGHCOVOB-UHFFFAOYSA-N
MW252.22 g/mol
LogP-0.41
Rot. Bonds4

About butanedioic acid;ethanol;2-oxopropanoic acid

butanedioic acid;ethanol;2-oxopropanoic acid (PubChem CID 159309447) has the molecular formula C9H16O8 and a molecular weight of 252.22 g/mol. Its IUPAC name is butanedioic acid;ethanol;2-oxopropanoic acid.

Molecular Properties

Compound Namebutanedioic acid;ethanol;2-oxopropanoic acid
PubChem CID159309447
Molecular FormulaC9H16O8
Molecular Weight252.22 g/mol
Exact Mass252.08
IUPAC Namebutanedioic acid;ethanol;2-oxopropanoic acid
SMILESCC(=O)C(=O)O.CCO.O=C(O)CCC(=O)O
InChIInChI=1S/C4H6O4.C3H4O3.C2H6O/c5-3(6)1-2-4(7)8;1-2(4)3(5)6;1-2-3/h1-2H2,(H,5,6)(H,7,8);1H3,(H,5,6);3H,2H2,1H3
InChIKeyLCIQSGSGHCOVOB-UHFFFAOYSA-N
XLogP-0.41
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 5-0.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethanol;bis(2-oxopropanoic acid)
CID 159682391
azane;butanedioic acid;ethanol
CID 87975822
acetic acid;butanedioic acid;ethanol;formic acid;2-hydroxypropanoic acid;2-oxopropanoic acid
CID 162192323
butane;butanedioic acid
CID 158477539
ethanol;oxalic acid
CID 172820699
manganese(2+);2-oxopropanoic acid
CID 162367990
butanedioic acid;ethaneperoxoic acid
CID 160919533
butanedioic acid;bis(2-methylprop-2-enoic acid)
CID 87659592
acetamide;butanedioic acid
CID 175267619
3-bromopropanoic acid;ethanol
CID 159489892
butane-2,3-dione;octadecanoic acid
CID 19980044
ethanol;formic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-oxopropanoic acid
CID 160592697

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;ethanol;2-oxopropanoic acid?
The IUPAC name of butanedioic acid;ethanol;2-oxopropanoic acid (CID 159309447) is butanedioic acid;ethanol;2-oxopropanoic acid.
What is the SMILES notation for butanedioic acid;ethanol;2-oxopropanoic acid?
The canonical SMILES for butanedioic acid;ethanol;2-oxopropanoic acid is CC(=O)C(=O)O.CCO.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;ethanol;2-oxopropanoic acid?
The InChIKey is LCIQSGSGHCOVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O4.C3H4O3.C2H6O/c5-3(6)1-2-4(7)8;1-2(4)3(5)6;1-2-3/h1-2H2,(H,5,6)(H,7,8);1H3,(H,5,6);3H,2H2,1H3.
What are the key properties of butanedioic acid;ethanol;2-oxopropanoic acid?
butanedioic acid;ethanol;2-oxopropanoic acid has a molecular weight of 252.22 g/mol, XLogP of -0.41, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;ethanol;2-oxopropanoic acid is sourced from PubChem (CID 159309447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).