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

C11H14O5 — CID 18374002

IUPAC2-buta-2,3-dienyl-2-(2-oxobutyl)propanedioic acid
SMILESC=C=CCC(CC(=O)CC)(C(=O)O)C(=O)O
InChIInChI=1S/C11H14O5/c1-3-5-6-11(9(13)14,10(15)16)7-8(12)4-2/h5H,1,4,6-7H2,2H3,(H,13,14)(H,15,16)
InChIKeyNXHITOSVXYIQBO-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.24
Rot. Bonds7

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

2-buta-2,3-dienyl-2-(2-oxobutyl)propanedioic acid (PubChem CID 18374002) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is 2-buta-2,3-dienyl-2-(2-oxobutyl)propanedioic acid.

Molecular Properties

Compound Name2-buta-2,3-dienyl-2-(2-oxobutyl)propanedioic acid
PubChem CID18374002
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name2-buta-2,3-dienyl-2-(2-oxobutyl)propanedioic acid
SMILESC=C=CCC(CC(=O)CC)(C(=O)O)C(=O)O
InChIInChI=1S/C11H14O5/c1-3-5-6-11(9(13)14,10(15)16)7-8(12)4-2/h5H,1,4,6-7H2,2H3,(H,13,14)(H,15,16)
InChIKeyNXHITOSVXYIQBO-UHFFFAOYSA-N
XLogP1.24
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.24
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-oxobutyl)propanedioic acid?
The IUPAC name of 2-buta-2,3-dienyl-2-(2-oxobutyl)propanedioic acid (CID 18374002) is 2-buta-2,3-dienyl-2-(2-oxobutyl)propanedioic acid.
What is the SMILES notation for 2-buta-2,3-dienyl-2-(2-oxobutyl)propanedioic acid?
The canonical SMILES for 2-buta-2,3-dienyl-2-(2-oxobutyl)propanedioic acid is C=C=CCC(CC(=O)CC)(C(=O)O)C(=O)O.
What is the InChIKey of 2-buta-2,3-dienyl-2-(2-oxobutyl)propanedioic acid?
The InChIKey is NXHITOSVXYIQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-3-5-6-11(9(13)14,10(15)16)7-8(12)4-2/h5H,1,4,6-7H2,2H3,(H,13,14)(H,15,16).
What are the key properties of 2-buta-2,3-dienyl-2-(2-oxobutyl)propanedioic acid?
2-buta-2,3-dienyl-2-(2-oxobutyl)propanedioic acid has a molecular weight of 226.23 g/mol, XLogP of 1.24, 7 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-oxobutyl)propanedioic acid is sourced from PubChem (CID 18374002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).