2-(3-oxobutanoyl)propanedial

C7H8O4 — CID 57284293

IUPAC2-(3-oxobutanoyl)propanedial
SMILESCC(=O)CC(=O)C(C=O)C=O
InChIInChI=1S/C7H8O4/c1-5(10)2-7(11)6(3-8)4-9/h3-4,6H,2H2,1H3
InChIKeyCPHUCXQRZMWYGF-UHFFFAOYSA-N
MW156.14 g/mol
LogP-0.45
Rot. Bonds5

About 2-(3-oxobutanoyl)propanedial

2-(3-oxobutanoyl)propanedial (PubChem CID 57284293) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is 2-(3-oxobutanoyl)propanedial.

Molecular Properties

Compound Name2-(3-oxobutanoyl)propanedial
PubChem CID57284293
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Name2-(3-oxobutanoyl)propanedial
SMILESCC(=O)CC(=O)C(C=O)C=O
InChIInChI=1S/C7H8O4/c1-5(10)2-7(11)6(3-8)4-9/h3-4,6H,2H2,1H3
InChIKeyCPHUCXQRZMWYGF-UHFFFAOYSA-N
XLogP-0.45
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxobutanoyl)propanedial?
The IUPAC name of 2-(3-oxobutanoyl)propanedial (CID 57284293) is 2-(3-oxobutanoyl)propanedial.
What is the SMILES notation for 2-(3-oxobutanoyl)propanedial?
The canonical SMILES for 2-(3-oxobutanoyl)propanedial is CC(=O)CC(=O)C(C=O)C=O.
What is the InChIKey of 2-(3-oxobutanoyl)propanedial?
The InChIKey is CPHUCXQRZMWYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4/c1-5(10)2-7(11)6(3-8)4-9/h3-4,6H,2H2,1H3.
What are the key properties of 2-(3-oxobutanoyl)propanedial?
2-(3-oxobutanoyl)propanedial has a molecular weight of 156.14 g/mol, XLogP of -0.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxobutanoyl)propanedial is sourced from PubChem (CID 57284293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).