4-oxo-4-(3-oxopent-4-en-2-ylperoxy)butanoic acid

C9H12O6 — CID 19029832

IUPAC4-oxo-4-(3-oxopent-4-en-2-ylperoxy)butanoic acid
SMILESC=CC(=O)C(C)OOC(=O)CCC(=O)O
InChIInChI=1S/C9H12O6/c1-3-7(10)6(2)14-15-9(13)5-4-8(11)12/h3,6H,1,4-5H2,2H3,(H,11,12)
InChIKeyKNFSYIJRGWLMTH-UHFFFAOYSA-N
MW216.19 g/mol
LogP0.47
Rot. Bonds7

About 4-oxo-4-(3-oxopent-4-en-2-ylperoxy)butanoic acid

4-oxo-4-(3-oxopent-4-en-2-ylperoxy)butanoic acid (PubChem CID 19029832) has the molecular formula C9H12O6 and a molecular weight of 216.19 g/mol. Its IUPAC name is 4-oxo-4-(3-oxopent-4-en-2-ylperoxy)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(3-oxopent-4-en-2-ylperoxy)butanoic acid
PubChem CID19029832
Molecular FormulaC9H12O6
Molecular Weight216.19 g/mol
Exact Mass216.06
IUPAC Name4-oxo-4-(3-oxopent-4-en-2-ylperoxy)butanoic acid
SMILESC=CC(=O)C(C)OOC(=O)CCC(=O)O
InChIInChI=1S/C9H12O6/c1-3-7(10)6(2)14-15-9(13)5-4-8(11)12/h3,6H,1,4-5H2,2H3,(H,11,12)
InChIKeyKNFSYIJRGWLMTH-UHFFFAOYSA-N
XLogP0.47
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

4-(2-hydroxy-3-oxopent-4-enoxy)-4-oxobutanoic acid
CID 174755756
4-oxo-4-[(2R)-2-prop-2-enoyloxypropoxy]butanoic acid
CID 134236430
acetic acid;butanedioic acid;prop-2-enoic acid
CID 161289385
4-(4-methyl-3-oxopent-4-en-2-yl)oxy-4-oxobutanoic acid
CID 18388488
4-oxo-4-(2-prop-2-enoyloxypropan-2-yloxy)butanoic acid
CID 139728665
4-oxo-4-(3-oxopent-4-enoyloxy)butanoic acid
CID 174954894
4-[1-[1-(3-carboxypropanoyloxy)prop-2-enoxy]prop-2-enoxy]-4-oxobutanoic acid
CID 87259055
4-(1-chloroethoxy)-4-oxobutanoic acid
CID 89397010
butanedioic acid;prop-2-ene-1-thiol
CID 173017966
4-prop-2-enoyloxypentanoic acid
CID 87568780
3-[2-(3-prop-2-enoyloxypropanoyloxy)propanoyloxy]propanoic acid
CID 170162415
4-(1,2-dihydroxypropoxy)-4-oxobutanoic acid
CID 87640198

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(3-oxopent-4-en-2-ylperoxy)butanoic acid?
The IUPAC name of 4-oxo-4-(3-oxopent-4-en-2-ylperoxy)butanoic acid (CID 19029832) is 4-oxo-4-(3-oxopent-4-en-2-ylperoxy)butanoic acid.
What is the SMILES notation for 4-oxo-4-(3-oxopent-4-en-2-ylperoxy)butanoic acid?
The canonical SMILES for 4-oxo-4-(3-oxopent-4-en-2-ylperoxy)butanoic acid is C=CC(=O)C(C)OOC(=O)CCC(=O)O.
What is the InChIKey of 4-oxo-4-(3-oxopent-4-en-2-ylperoxy)butanoic acid?
The InChIKey is KNFSYIJRGWLMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O6/c1-3-7(10)6(2)14-15-9(13)5-4-8(11)12/h3,6H,1,4-5H2,2H3,(H,11,12).
What are the key properties of 4-oxo-4-(3-oxopent-4-en-2-ylperoxy)butanoic acid?
4-oxo-4-(3-oxopent-4-en-2-ylperoxy)butanoic acid has a molecular weight of 216.19 g/mol, XLogP of 0.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(3-oxopent-4-en-2-ylperoxy)butanoic acid is sourced from PubChem (CID 19029832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).