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

C7H10O4 — CID 87604674

IUPAC3-but-3-enoxy-3-oxopropanoic acid
SMILESC=CCCOC(=O)CC(=O)O
InChIInChI=1S/C7H10O4/c1-2-3-4-11-7(10)5-6(8)9/h2H,1,3-5H2,(H,8,9)
InChIKeyUFQAUZLEPYVDCM-UHFFFAOYSA-N
MW158.15 g/mol
LogP0.58
Rot. Bonds5

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

3-but-3-enoxy-3-oxopropanoic acid (PubChem CID 87604674) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is 3-but-3-enoxy-3-oxopropanoic acid.

Molecular Properties

Compound Name3-but-3-enoxy-3-oxopropanoic acid
PubChem CID87604674
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name3-but-3-enoxy-3-oxopropanoic acid
SMILESC=CCCOC(=O)CC(=O)O
InChIInChI=1S/C7H10O4/c1-2-3-4-11-7(10)5-6(8)9/h2H,1,3-5H2,(H,8,9)
InChIKeyUFQAUZLEPYVDCM-UHFFFAOYSA-N
XLogP0.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

but-3-enyl hept-6-enoate
CID 86101121
3-[6-(2-carboxyacetyl)oxyhexoxy]-3-oxopropanoic acid
CID 172802293
2-(but-3-enoxycarbonylamino)acetic acid;2-methylpropane
CID 143807021
3-(3-methylbut-3-enoxy)-3-oxopropanoic acid
CID 89074046
but-3-enyl heptanoate
CID 539056
buta-1,3-diene;propanedioic acid
CID 122461573
3-but-3-enoxy-2-methyl-3-oxopropanoic acid
CID 130296980
3-butoxy-3-oxopropanoic acid
CID 21201188
hydride;3-oxo-3-propoxypropanoic acid;rubidium(1+)
CID 173091928
bis(but-3-enyl) 2-methylpropanedioate
CID 90481204
but-3-en-1-ol;3-prop-2-enoxycarbonylbut-3-enoic acid
CID 175499434
5-oxo-5-undec-10-enoxypentanoic acid
CID 11778631

Frequently Asked Questions

What is the IUPAC name of 3-but-3-enoxy-3-oxopropanoic acid?
The IUPAC name of 3-but-3-enoxy-3-oxopropanoic acid (CID 87604674) is 3-but-3-enoxy-3-oxopropanoic acid.
What is the SMILES notation for 3-but-3-enoxy-3-oxopropanoic acid?
The canonical SMILES for 3-but-3-enoxy-3-oxopropanoic acid is C=CCCOC(=O)CC(=O)O.
What is the InChIKey of 3-but-3-enoxy-3-oxopropanoic acid?
The InChIKey is UFQAUZLEPYVDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c1-2-3-4-11-7(10)5-6(8)9/h2H,1,3-5H2,(H,8,9).
What are the key properties of 3-but-3-enoxy-3-oxopropanoic acid?
3-but-3-enoxy-3-oxopropanoic acid has a molecular weight of 158.15 g/mol, XLogP of 0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enoxy-3-oxopropanoic acid is sourced from PubChem (CID 87604674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).