3-bis(butylperoxy)phosphoryl-4-bis(butylperoxy)phosphoryloxy-4-oxobutanoic acid

C20H40O14P2 — CID 172785150

IUPAC3-bis(butylperoxy)phosphoryl-4-bis(butylperoxy)phosphoryloxy-4-oxobutanoic acid
SMILESCCCCOOP(=O)(OOCCCC)OC(=O)C(CC(=O)O)P(=O)(OOCCCC)OOCCCC
InChIInChI=1S/C20H40O14P2/c1-5-9-13-26-31-35(24,32-27-14-10-6-2)18(17-19(21)22)20(23)30-36(25,33-28-15-11-7-3)34-29-16-12-8-4/h18H,5-17H2,1-4H3,(H,21,22)
InChIKeyOUGXBAGBGKRAMX-UHFFFAOYSA-N
MW566.47 g/mol
LogP5.67
Rot. Bonds25

About 3-bis(butylperoxy)phosphoryl-4-bis(butylperoxy)phosphoryloxy-4-oxobutanoic acid

3-bis(butylperoxy)phosphoryl-4-bis(butylperoxy)phosphoryloxy-4-oxobutanoic acid (PubChem CID 172785150) has the molecular formula C20H40O14P2 and a molecular weight of 566.47 g/mol. Its IUPAC name is 3-bis(butylperoxy)phosphoryl-4-bis(butylperoxy)phosphoryloxy-4-oxobutanoic acid.

Molecular Properties

Compound Name3-bis(butylperoxy)phosphoryl-4-bis(butylperoxy)phosphoryloxy-4-oxobutanoic acid
PubChem CID172785150
Molecular FormulaC20H40O14P2
Molecular Weight566.47 g/mol
Exact Mass566.19
IUPAC Name3-bis(butylperoxy)phosphoryl-4-bis(butylperoxy)phosphoryloxy-4-oxobutanoic acid
SMILESCCCCOOP(=O)(OOCCCC)OC(=O)C(CC(=O)O)P(=O)(OOCCCC)OOCCCC
InChIInChI=1S/C20H40O14P2/c1-5-9-13-26-31-35(24,32-27-14-10-6-2)18(17-19(21)22)20(23)30-36(25,33-28-15-11-7-3)34-29-16-12-8-4/h18H,5-17H2,1-4H3,(H,21,22)
InChIKeyOUGXBAGBGKRAMX-UHFFFAOYSA-N
XLogP5.67
TPSA171.58 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500566.47
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tributoxy phosphate
CID 18706120
1-butylperoxybutane;hydrogen peroxide
CID 162033267
3-bromo-4-oxo-4-pentoxybutanoic acid
CID 59549468
4-butoxy-3-hydroxy-4-sulfanylidenebutanoic acid
CID 88519335
3-butoxycarbonyl-2-methylpentanedioic acid
CID 101279056
3,3-bis(diethoxyphosphoryl)propanoic acid
CID 19689030
3-hydroxy-4-icosoxy-4-oxobutanoic acid
CID 150309299
butyl hydrogen carbonate
CID 157271096
ethyl 3-dibutoxyphosphorylbutanoate
CID 172832682
bis(butylperoxy) carbonate
CID 87894849
4-butoxy-3-ethoxybutanoic acid
CID 88787167
3-butylperoxy-3-oxopropanoic acid
CID 87528892

Frequently Asked Questions

What is the IUPAC name of 3-bis(butylperoxy)phosphoryl-4-bis(butylperoxy)phosphoryloxy-4-oxobutanoic acid?
The IUPAC name of 3-bis(butylperoxy)phosphoryl-4-bis(butylperoxy)phosphoryloxy-4-oxobutanoic acid (CID 172785150) is 3-bis(butylperoxy)phosphoryl-4-bis(butylperoxy)phosphoryloxy-4-oxobutanoic acid.
What is the SMILES notation for 3-bis(butylperoxy)phosphoryl-4-bis(butylperoxy)phosphoryloxy-4-oxobutanoic acid?
The canonical SMILES for 3-bis(butylperoxy)phosphoryl-4-bis(butylperoxy)phosphoryloxy-4-oxobutanoic acid is CCCCOOP(=O)(OOCCCC)OC(=O)C(CC(=O)O)P(=O)(OOCCCC)OOCCCC.
What is the InChIKey of 3-bis(butylperoxy)phosphoryl-4-bis(butylperoxy)phosphoryloxy-4-oxobutanoic acid?
The InChIKey is OUGXBAGBGKRAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O14P2/c1-5-9-13-26-31-35(24,32-27-14-10-6-2)18(17-19(21)22)20(23)30-36(25,33-28-15-11-7-3)34-29-16-12-8-4/h18H,5-17H2,1-4H3,(H,21,22).
What are the key properties of 3-bis(butylperoxy)phosphoryl-4-bis(butylperoxy)phosphoryloxy-4-oxobutanoic acid?
3-bis(butylperoxy)phosphoryl-4-bis(butylperoxy)phosphoryloxy-4-oxobutanoic acid has a molecular weight of 566.47 g/mol, XLogP of 5.67, 25 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bis(butylperoxy)phosphoryl-4-bis(butylperoxy)phosphoryloxy-4-oxobutanoic acid is sourced from PubChem (CID 172785150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).