4-oxo-4-pentylperoxybutanoic acid

C9H16O5 — CID 91029083

IUPAC4-oxo-4-pentylperoxybutanoic acid
SMILESCCCCCOOC(=O)CCC(=O)O
InChIInChI=1S/C9H16O5/c1-2-3-4-7-13-14-9(12)6-5-8(10)11/h2-7H2,1H3,(H,10,11)
InChIKeyRIZFGRLTZYSMPP-UHFFFAOYSA-N
MW204.22 g/mol
LogP1.52
Rot. Bonds8

About 4-oxo-4-pentylperoxybutanoic acid

4-oxo-4-pentylperoxybutanoic acid (PubChem CID 91029083) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is 4-oxo-4-pentylperoxybutanoic acid.

Molecular Properties

Compound Name4-oxo-4-pentylperoxybutanoic acid
PubChem CID91029083
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Name4-oxo-4-pentylperoxybutanoic acid
SMILESCCCCCOOC(=O)CCC(=O)O
InChIInChI=1S/C9H16O5/c1-2-3-4-7-13-14-9(12)6-5-8(10)11/h2-7H2,1H3,(H,10,11)
InChIKeyRIZFGRLTZYSMPP-UHFFFAOYSA-N
XLogP1.52
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dibutyl butanediperoxoate
CID 154146674
octadecyl octadecaneperoxoate
CID 139705570
8-butylperoxy-8-oxooctanoic acid
CID 87528775
hexyl propaneperoxoate
CID 21270826
azane;4-decoxy-4-oxobutanoic acid
CID 174695471
CID 172796550
CID 172796550
2-hydroxy-2-(2-oxo-2-pentylperoxyethyl)butanedioic acid
CID 150843708
3-butylperoxy-3-oxopropanoic acid
CID 87528892
calcium;4-hexadecoxy-4-oxobutanoic acid;hydride
CID 173451221
2-nonylperoxy-2-oxoacetic acid
CID 175494267
butanedioic acid;1-hydroperoxyoctadecane
CID 154975384
4-ethoxy-4-oxobutanoic acid;hexane
CID 87078954

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-pentylperoxybutanoic acid?
The IUPAC name of 4-oxo-4-pentylperoxybutanoic acid (CID 91029083) is 4-oxo-4-pentylperoxybutanoic acid.
What is the SMILES notation for 4-oxo-4-pentylperoxybutanoic acid?
The canonical SMILES for 4-oxo-4-pentylperoxybutanoic acid is CCCCCOOC(=O)CCC(=O)O.
What is the InChIKey of 4-oxo-4-pentylperoxybutanoic acid?
The InChIKey is RIZFGRLTZYSMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5/c1-2-3-4-7-13-14-9(12)6-5-8(10)11/h2-7H2,1H3,(H,10,11).
What are the key properties of 4-oxo-4-pentylperoxybutanoic acid?
4-oxo-4-pentylperoxybutanoic acid has a molecular weight of 204.22 g/mol, XLogP of 1.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-pentylperoxybutanoic acid is sourced from PubChem (CID 91029083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).