2-buta-2,3-dienyl-2-(2-oxopropyl)propanedioic acid

C10H12O5 — CID 18374008

IUPAC2-buta-2,3-dienyl-2-(2-oxopropyl)propanedioic acid
SMILESC=C=CCC(CC(C)=O)(C(=O)O)C(=O)O
InChIInChI=1S/C10H12O5/c1-3-4-5-10(8(12)13,9(14)15)6-7(2)11/h4H,1,5-6H2,2H3,(H,12,13)(H,14,15)
InChIKeyXUAWNDDNGDWWCT-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.85
Rot. Bonds6

About 2-buta-2,3-dienyl-2-(2-oxopropyl)propanedioic acid

2-buta-2,3-dienyl-2-(2-oxopropyl)propanedioic acid (PubChem CID 18374008) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is 2-buta-2,3-dienyl-2-(2-oxopropyl)propanedioic acid.

Molecular Properties

Compound Name2-buta-2,3-dienyl-2-(2-oxopropyl)propanedioic acid
PubChem CID18374008
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name2-buta-2,3-dienyl-2-(2-oxopropyl)propanedioic acid
SMILESC=C=CCC(CC(C)=O)(C(=O)O)C(=O)O
InChIInChI=1S/C10H12O5/c1-3-4-5-10(8(12)13,9(14)15)6-7(2)11/h4H,1,5-6H2,2H3,(H,12,13)(H,14,15)
InChIKeyXUAWNDDNGDWWCT-UHFFFAOYSA-N
XLogP0.85
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-buta-2,3-dienyl-2-(2-oxopropyl)propanedioic acid?
The IUPAC name of 2-buta-2,3-dienyl-2-(2-oxopropyl)propanedioic acid (CID 18374008) is 2-buta-2,3-dienyl-2-(2-oxopropyl)propanedioic acid.
What is the SMILES notation for 2-buta-2,3-dienyl-2-(2-oxopropyl)propanedioic acid?
The canonical SMILES for 2-buta-2,3-dienyl-2-(2-oxopropyl)propanedioic acid is C=C=CCC(CC(C)=O)(C(=O)O)C(=O)O.
What is the InChIKey of 2-buta-2,3-dienyl-2-(2-oxopropyl)propanedioic acid?
The InChIKey is XUAWNDDNGDWWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c1-3-4-5-10(8(12)13,9(14)15)6-7(2)11/h4H,1,5-6H2,2H3,(H,12,13)(H,14,15).
What are the key properties of 2-buta-2,3-dienyl-2-(2-oxopropyl)propanedioic acid?
2-buta-2,3-dienyl-2-(2-oxopropyl)propanedioic acid has a molecular weight of 212.20 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-buta-2,3-dienyl-2-(2-oxopropyl)propanedioic acid is sourced from PubChem (CID 18374008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).