4-oxo-4-(3-prop-2-enoyloxypropanoyloxy)butanoic acid

C10H12O7 — CID 19983290

IUPAC4-oxo-4-(3-prop-2-enoyloxypropanoyloxy)butanoic acid
SMILESC=CC(=O)OCCC(=O)OC(=O)CCC(=O)O
InChIInChI=1S/C10H12O7/c1-2-8(13)16-6-5-10(15)17-9(14)4-3-7(11)12/h2H,1,3-6H2,(H,11,12)
InChIKeyKUSITPHDOKVHGT-UHFFFAOYSA-N
MW244.20 g/mol
LogP0.04
Rot. Bonds7

About 4-oxo-4-(3-prop-2-enoyloxypropanoyloxy)butanoic acid

4-oxo-4-(3-prop-2-enoyloxypropanoyloxy)butanoic acid (PubChem CID 19983290) has the molecular formula C10H12O7 and a molecular weight of 244.20 g/mol. Its IUPAC name is 4-oxo-4-(3-prop-2-enoyloxypropanoyloxy)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(3-prop-2-enoyloxypropanoyloxy)butanoic acid
PubChem CID19983290
Molecular FormulaC10H12O7
Molecular Weight244.20 g/mol
Exact Mass244.06
IUPAC Name4-oxo-4-(3-prop-2-enoyloxypropanoyloxy)butanoic acid
SMILESC=CC(=O)OCCC(=O)OC(=O)CCC(=O)O
InChIInChI=1S/C10H12O7/c1-2-8(13)16-6-5-10(15)17-9(14)4-3-7(11)12/h2H,1,3-6H2,(H,11,12)
InChIKeyKUSITPHDOKVHGT-UHFFFAOYSA-N
XLogP0.04
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.20
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-(3-prop-2-enoyloxypropanoyloxy)butanoic acid?
The IUPAC name of 4-oxo-4-(3-prop-2-enoyloxypropanoyloxy)butanoic acid (CID 19983290) is 4-oxo-4-(3-prop-2-enoyloxypropanoyloxy)butanoic acid.
What is the SMILES notation for 4-oxo-4-(3-prop-2-enoyloxypropanoyloxy)butanoic acid?
The canonical SMILES for 4-oxo-4-(3-prop-2-enoyloxypropanoyloxy)butanoic acid is C=CC(=O)OCCC(=O)OC(=O)CCC(=O)O.
What is the InChIKey of 4-oxo-4-(3-prop-2-enoyloxypropanoyloxy)butanoic acid?
The InChIKey is KUSITPHDOKVHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O7/c1-2-8(13)16-6-5-10(15)17-9(14)4-3-7(11)12/h2H,1,3-6H2,(H,11,12).
What are the key properties of 4-oxo-4-(3-prop-2-enoyloxypropanoyloxy)butanoic acid?
4-oxo-4-(3-prop-2-enoyloxypropanoyloxy)butanoic acid has a molecular weight of 244.20 g/mol, XLogP of 0.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(3-prop-2-enoyloxypropanoyloxy)butanoic acid is sourced from PubChem (CID 19983290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).