4-oxo-4-(1-prop-2-enoyloxyprop-2-enoxy)butanoic acid

C10H12O6 — CID 87097773

IUPAC4-oxo-4-(1-prop-2-enoyloxyprop-2-enoxy)butanoic acid
SMILESC=CC(=O)OC(C=C)OC(=O)CCC(=O)O
InChIInChI=1S/C10H12O6/c1-3-8(13)15-10(4-2)16-9(14)6-5-7(11)12/h3-4,10H,1-2,5-6H2,(H,11,12)
InChIKeyYILGIYABFFCXJA-UHFFFAOYSA-N
MW228.20 g/mol
LogP0.64
Rot. Bonds7

About 4-oxo-4-(1-prop-2-enoyloxyprop-2-enoxy)butanoic acid

4-oxo-4-(1-prop-2-enoyloxyprop-2-enoxy)butanoic acid (PubChem CID 87097773) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is 4-oxo-4-(1-prop-2-enoyloxyprop-2-enoxy)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(1-prop-2-enoyloxyprop-2-enoxy)butanoic acid
PubChem CID87097773
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Name4-oxo-4-(1-prop-2-enoyloxyprop-2-enoxy)butanoic acid
SMILESC=CC(=O)OC(C=C)OC(=O)CCC(=O)O
InChIInChI=1S/C10H12O6/c1-3-8(13)15-10(4-2)16-9(14)6-5-7(11)12/h3-4,10H,1-2,5-6H2,(H,11,12)
InChIKeyYILGIYABFFCXJA-UHFFFAOYSA-N
XLogP0.64
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(1-prop-2-enoyloxyprop-2-enoxy)butanoic acid?
The IUPAC name of 4-oxo-4-(1-prop-2-enoyloxyprop-2-enoxy)butanoic acid (CID 87097773) is 4-oxo-4-(1-prop-2-enoyloxyprop-2-enoxy)butanoic acid.
What is the SMILES notation for 4-oxo-4-(1-prop-2-enoyloxyprop-2-enoxy)butanoic acid?
The canonical SMILES for 4-oxo-4-(1-prop-2-enoyloxyprop-2-enoxy)butanoic acid is C=CC(=O)OC(C=C)OC(=O)CCC(=O)O.
What is the InChIKey of 4-oxo-4-(1-prop-2-enoyloxyprop-2-enoxy)butanoic acid?
The InChIKey is YILGIYABFFCXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O6/c1-3-8(13)15-10(4-2)16-9(14)6-5-7(11)12/h3-4,10H,1-2,5-6H2,(H,11,12).
What are the key properties of 4-oxo-4-(1-prop-2-enoyloxyprop-2-enoxy)butanoic acid?
4-oxo-4-(1-prop-2-enoyloxyprop-2-enoxy)butanoic acid has a molecular weight of 228.20 g/mol, XLogP of 0.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(1-prop-2-enoyloxyprop-2-enoxy)butanoic acid is sourced from PubChem (CID 87097773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).