3-but-1-enoxy-3-oxopropanoic acid

C7H10O4 — CID 139900319

IUPAC3-but-1-enoxy-3-oxopropanoic acid
SMILESCCC=COC(=O)CC(=O)O
InChIInChI=1S/C7H10O4/c1-2-3-4-11-7(10)5-6(8)9/h3-4H,2,5H2,1H3,(H,8,9)
InChIKeyPWGFIHRESHUMSI-UHFFFAOYSA-N
MW158.15 g/mol
LogP0.93
Rot. Bonds4

About 3-but-1-enoxy-3-oxopropanoic acid

3-but-1-enoxy-3-oxopropanoic acid (PubChem CID 139900319) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is 3-but-1-enoxy-3-oxopropanoic acid.

Molecular Properties

Compound Name3-but-1-enoxy-3-oxopropanoic acid
PubChem CID139900319
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name3-but-1-enoxy-3-oxopropanoic acid
SMILESCCC=COC(=O)CC(=O)O
InChIInChI=1S/C7H10O4/c1-2-3-4-11-7(10)5-6(8)9/h3-4H,2,5H2,1H3,(H,8,9)
InChIKeyPWGFIHRESHUMSI-UHFFFAOYSA-N
XLogP0.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-but-1-enoxy-3-oxopropanoic acid?
The IUPAC name of 3-but-1-enoxy-3-oxopropanoic acid (CID 139900319) is 3-but-1-enoxy-3-oxopropanoic acid.
What is the SMILES notation for 3-but-1-enoxy-3-oxopropanoic acid?
The canonical SMILES for 3-but-1-enoxy-3-oxopropanoic acid is CCC=COC(=O)CC(=O)O.
What is the InChIKey of 3-but-1-enoxy-3-oxopropanoic acid?
The InChIKey is PWGFIHRESHUMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c1-2-3-4-11-7(10)5-6(8)9/h3-4H,2,5H2,1H3,(H,8,9).
What are the key properties of 3-but-1-enoxy-3-oxopropanoic acid?
3-but-1-enoxy-3-oxopropanoic acid has a molecular weight of 158.15 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-1-enoxy-3-oxopropanoic acid is sourced from PubChem (CID 139900319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).