3-oxo-3-pent-1-enoxypropanoic acid

C8H12O4 — CID 139900292

IUPAC3-oxo-3-pent-1-enoxypropanoic acid
SMILESCCCC=COC(=O)CC(=O)O
InChIInChI=1S/C8H12O4/c1-2-3-4-5-12-8(11)6-7(9)10/h4-5H,2-3,6H2,1H3,(H,9,10)
InChIKeyVKSDWPFBLYEDNM-UHFFFAOYSA-N
MW172.18 g/mol
LogP1.32
Rot. Bonds5

About 3-oxo-3-pent-1-enoxypropanoic acid

3-oxo-3-pent-1-enoxypropanoic acid (PubChem CID 139900292) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 3-oxo-3-pent-1-enoxypropanoic acid.

Molecular Properties

Compound Name3-oxo-3-pent-1-enoxypropanoic acid
PubChem CID139900292
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name3-oxo-3-pent-1-enoxypropanoic acid
SMILESCCCC=COC(=O)CC(=O)O
InChIInChI=1S/C8H12O4/c1-2-3-4-5-12-8(11)6-7(9)10/h4-5H,2-3,6H2,1H3,(H,9,10)
InChIKeyVKSDWPFBLYEDNM-UHFFFAOYSA-N
XLogP1.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 51.32
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-oxo-3-pent-1-enoxypropanoic acid?
The IUPAC name of 3-oxo-3-pent-1-enoxypropanoic acid (CID 139900292) is 3-oxo-3-pent-1-enoxypropanoic acid.
What is the SMILES notation for 3-oxo-3-pent-1-enoxypropanoic acid?
The canonical SMILES for 3-oxo-3-pent-1-enoxypropanoic acid is CCCC=COC(=O)CC(=O)O.
What is the InChIKey of 3-oxo-3-pent-1-enoxypropanoic acid?
The InChIKey is VKSDWPFBLYEDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-2-3-4-5-12-8(11)6-7(9)10/h4-5H,2-3,6H2,1H3,(H,9,10).
What are the key properties of 3-oxo-3-pent-1-enoxypropanoic acid?
3-oxo-3-pent-1-enoxypropanoic acid has a molecular weight of 172.18 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-pent-1-enoxypropanoic acid is sourced from PubChem (CID 139900292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).