3-bis(3-hydroperoxy-3-oxopropyl)phosphanylpropaneperoxoic acid

C9H15O9P — CID 164883287

IUPAC3-bis(3-hydroperoxy-3-oxopropyl)phosphanylpropaneperoxoic acid
SMILESO=C(CCP(CCC(=O)OO)CCC(=O)OO)OO
InChIInChI=1S/C9H15O9P/c10-7(16-13)1-4-19(5-2-8(11)17-14)6-3-9(12)18-15/h13-15H,1-6H2
InChIKeyRENWYNGZEKWEEK-UHFFFAOYSA-N
MW298.18 g/mol
LogP0.69
Rot. Bonds9

About 3-bis(3-hydroperoxy-3-oxopropyl)phosphanylpropaneperoxoic acid

3-bis(3-hydroperoxy-3-oxopropyl)phosphanylpropaneperoxoic acid (PubChem CID 164883287) has the molecular formula C9H15O9P and a molecular weight of 298.18 g/mol. Its IUPAC name is 3-bis(3-hydroperoxy-3-oxopropyl)phosphanylpropaneperoxoic acid.

Molecular Properties

Compound Name3-bis(3-hydroperoxy-3-oxopropyl)phosphanylpropaneperoxoic acid
PubChem CID164883287
Molecular FormulaC9H15O9P
Molecular Weight298.18 g/mol
Exact Mass298.05
IUPAC Name3-bis(3-hydroperoxy-3-oxopropyl)phosphanylpropaneperoxoic acid
SMILESO=C(CCP(CCC(=O)OO)CCC(=O)OO)OO
InChIInChI=1S/C9H15O9P/c10-7(16-13)1-4-19(5-2-8(11)17-14)6-3-9(12)18-15/h13-15H,1-6H2
InChIKeyRENWYNGZEKWEEK-UHFFFAOYSA-N
XLogP0.69
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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

alumane;hexanediperoxoic acid
CID 173462864
3-[2-carboxyethyl-(3-methoxy-3-oxopropyl)phosphanyl]propanoic acid
CID 71420350
potassium;butaneperoxoic acid;hydride
CID 174203200
4-aminobutaneperoxoic acid
CID 10887886
16-hydroperoxy-16-oxohexadecanoic acid
CID 141025407
10-hydroperoxydecaneperoxoic acid
CID 173162318
9-hydroperoxy-9-oxononanoic acid
CID 54396666
12-aminododecaneperoxoic acid
CID 19931514
6-iodohexaneperoxoic acid
CID 87969100
6-aminohexaneperoxoic acid
CID 22717715
3-[2-carboxyethyl(2-hydroperoxyprop-2-enyl)phosphanyl]propanoic acid
CID 23572880
5-ethoxy-5-oxopentaneperoxoic acid
CID 15430781

Frequently Asked Questions

What is the IUPAC name of 3-bis(3-hydroperoxy-3-oxopropyl)phosphanylpropaneperoxoic acid?
The IUPAC name of 3-bis(3-hydroperoxy-3-oxopropyl)phosphanylpropaneperoxoic acid (CID 164883287) is 3-bis(3-hydroperoxy-3-oxopropyl)phosphanylpropaneperoxoic acid.
What is the SMILES notation for 3-bis(3-hydroperoxy-3-oxopropyl)phosphanylpropaneperoxoic acid?
The canonical SMILES for 3-bis(3-hydroperoxy-3-oxopropyl)phosphanylpropaneperoxoic acid is O=C(CCP(CCC(=O)OO)CCC(=O)OO)OO.
What is the InChIKey of 3-bis(3-hydroperoxy-3-oxopropyl)phosphanylpropaneperoxoic acid?
The InChIKey is RENWYNGZEKWEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15O9P/c10-7(16-13)1-4-19(5-2-8(11)17-14)6-3-9(12)18-15/h13-15H,1-6H2.
What are the key properties of 3-bis(3-hydroperoxy-3-oxopropyl)phosphanylpropaneperoxoic acid?
3-bis(3-hydroperoxy-3-oxopropyl)phosphanylpropaneperoxoic acid has a molecular weight of 298.18 g/mol, XLogP of 0.69, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bis(3-hydroperoxy-3-oxopropyl)phosphanylpropaneperoxoic acid is sourced from PubChem (CID 164883287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).