4-oxo-4-(2-prop-2-enoyloxypropan-2-yloxy)butanoic acid

C10H14O6 — CID 139728665

IUPAC4-oxo-4-(2-prop-2-enoyloxypropan-2-yloxy)butanoic acid
SMILESC=CC(=O)OC(C)(C)OC(=O)CCC(=O)O
InChIInChI=1S/C10H14O6/c1-4-8(13)15-10(2,3)16-9(14)6-5-7(11)12/h4H,1,5-6H2,2-3H3,(H,11,12)
InChIKeyOBJQCEJYGHRPFO-UHFFFAOYSA-N
MW230.22 g/mol
LogP0.86
Rot. Bonds6

About 4-oxo-4-(2-prop-2-enoyloxypropan-2-yloxy)butanoic acid

4-oxo-4-(2-prop-2-enoyloxypropan-2-yloxy)butanoic acid (PubChem CID 139728665) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is 4-oxo-4-(2-prop-2-enoyloxypropan-2-yloxy)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(2-prop-2-enoyloxypropan-2-yloxy)butanoic acid
PubChem CID139728665
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Name4-oxo-4-(2-prop-2-enoyloxypropan-2-yloxy)butanoic acid
SMILESC=CC(=O)OC(C)(C)OC(=O)CCC(=O)O
InChIInChI=1S/C10H14O6/c1-4-8(13)15-10(2,3)16-9(14)6-5-7(11)12/h4H,1,5-6H2,2-3H3,(H,11,12)
InChIKeyOBJQCEJYGHRPFO-UHFFFAOYSA-N
XLogP0.86
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 50.86
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(2-prop-2-enoyloxypropan-2-yloxy)butanoic acid?
The IUPAC name of 4-oxo-4-(2-prop-2-enoyloxypropan-2-yloxy)butanoic acid (CID 139728665) is 4-oxo-4-(2-prop-2-enoyloxypropan-2-yloxy)butanoic acid.
What is the SMILES notation for 4-oxo-4-(2-prop-2-enoyloxypropan-2-yloxy)butanoic acid?
The canonical SMILES for 4-oxo-4-(2-prop-2-enoyloxypropan-2-yloxy)butanoic acid is C=CC(=O)OC(C)(C)OC(=O)CCC(=O)O.
What is the InChIKey of 4-oxo-4-(2-prop-2-enoyloxypropan-2-yloxy)butanoic acid?
The InChIKey is OBJQCEJYGHRPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O6/c1-4-8(13)15-10(2,3)16-9(14)6-5-7(11)12/h4H,1,5-6H2,2-3H3,(H,11,12).
What are the key properties of 4-oxo-4-(2-prop-2-enoyloxypropan-2-yloxy)butanoic acid?
4-oxo-4-(2-prop-2-enoyloxypropan-2-yloxy)butanoic acid has a molecular weight of 230.22 g/mol, XLogP of 0.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(2-prop-2-enoyloxypropan-2-yloxy)butanoic acid is sourced from PubChem (CID 139728665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).