acetaldehyde;2-oxobutanedioic acid

C6H8O6 — CID 87445207

IUPACacetaldehyde;2-oxobutanedioic acid
SMILESCC=O.O=C(O)CC(=O)C(=O)O
InChIInChI=1S/C4H4O5.C2H4O/c5-2(4(8)9)1-3(6)7;1-2-3/h1H2,(H,6,7)(H,8,9);2H,1H3
InChIKeyWFTJFEHGJLDQJZ-UHFFFAOYSA-N
MW176.12 g/mol
LogP-0.68
Rot. Bonds3

About acetaldehyde;2-oxobutanedioic acid

acetaldehyde;2-oxobutanedioic acid (PubChem CID 87445207) has the molecular formula C6H8O6 and a molecular weight of 176.12 g/mol. Its IUPAC name is acetaldehyde;2-oxobutanedioic acid.

Molecular Properties

Compound Nameacetaldehyde;2-oxobutanedioic acid
PubChem CID87445207
Molecular FormulaC6H8O6
Molecular Weight176.12 g/mol
Exact Mass176.03
IUPAC Nameacetaldehyde;2-oxobutanedioic acid
SMILESCC=O.O=C(O)CC(=O)C(=O)O
InChIInChI=1S/C4H4O5.C2H4O/c5-2(4(8)9)1-3(6)7;1-2-3/h1H2,(H,6,7)(H,8,9);2H,1H3
InChIKeyWFTJFEHGJLDQJZ-UHFFFAOYSA-N
XLogP-0.68
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.12
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 158744301
CID 158744301
azane;2-oxobutanedioic acid
CID 173216121
2-oxobutanedioic acid;phosphoric acid
CID 174555285
acetaldehyde;2-oxobutanoic acid
CID 157461370
(2S)-2-aminopropanoic acid;2-oxobutanedioic acid
CID 20745573
2,4-dioxopentanoic acid;rhodium
CID 87833287
2,4-dioxopentanoic acid;palladium
CID 87130936
2,4-dioxopentanoic acid;gadolinium
CID 87456221
2,4-dioxopentanoic acid;iridium
CID 87676479
methanol;propanedioic acid
CID 87156965
bis(2,4-dioxopentanoic acid);nickel;hexahydrate
CID 166064531
acetic acid;alumane;2,4-dioxopentanoic acid
CID 175287698

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;2-oxobutanedioic acid?
The IUPAC name of acetaldehyde;2-oxobutanedioic acid (CID 87445207) is acetaldehyde;2-oxobutanedioic acid.
What is the SMILES notation for acetaldehyde;2-oxobutanedioic acid?
The canonical SMILES for acetaldehyde;2-oxobutanedioic acid is CC=O.O=C(O)CC(=O)C(=O)O.
What is the InChIKey of acetaldehyde;2-oxobutanedioic acid?
The InChIKey is WFTJFEHGJLDQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O5.C2H4O/c5-2(4(8)9)1-3(6)7;1-2-3/h1H2,(H,6,7)(H,8,9);2H,1H3.
What are the key properties of acetaldehyde;2-oxobutanedioic acid?
acetaldehyde;2-oxobutanedioic acid has a molecular weight of 176.12 g/mol, XLogP of -0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;2-oxobutanedioic acid is sourced from PubChem (CID 87445207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).