hydroperoxy-[2-(2-methylbutanoyloxy)ethoxymethyl]phosphinic acid

C8H17O7P — CID 91109669

IUPAChydroperoxy-[2-(2-methylbutanoyloxy)ethoxymethyl]phosphinic acid
SMILESCCC(C)C(=O)OCCOCP(=O)(O)OO
InChIInChI=1S/C8H17O7P/c1-3-7(2)8(9)14-5-4-13-6-16(11,12)15-10/h7,10H,3-6H2,1-2H3,(H,11,12)
InChIKeyWWZKIWZVRHMQJD-UHFFFAOYSA-N
MW256.19 g/mol
LogP1.22
Rot. Bonds8

About hydroperoxy-[2-(2-methylbutanoyloxy)ethoxymethyl]phosphinic acid

hydroperoxy-[2-(2-methylbutanoyloxy)ethoxymethyl]phosphinic acid (PubChem CID 91109669) has the molecular formula C8H17O7P and a molecular weight of 256.19 g/mol. Its IUPAC name is hydroperoxy-[2-(2-methylbutanoyloxy)ethoxymethyl]phosphinic acid.

Molecular Properties

Compound Namehydroperoxy-[2-(2-methylbutanoyloxy)ethoxymethyl]phosphinic acid
PubChem CID91109669
Molecular FormulaC8H17O7P
Molecular Weight256.19 g/mol
Exact Mass256.07
IUPAC Namehydroperoxy-[2-(2-methylbutanoyloxy)ethoxymethyl]phosphinic acid
SMILESCCC(C)C(=O)OCCOCP(=O)(O)OO
InChIInChI=1S/C8H17O7P/c1-3-7(2)8(9)14-5-4-13-6-16(11,12)15-10/h7,10H,3-6H2,1-2H3,(H,11,12)
InChIKeyWWZKIWZVRHMQJD-UHFFFAOYSA-N
XLogP1.22
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.19
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-ethoxyethyl (2R)-2-methylbutanoate
CID 59033497
methane;2-methoxyethyl 2-methylbutanoate
CID 165084023
2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylbutanoate
CID 58473820
propyl (2R)-2-methylbutanoate
CID 86306230
[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-2-methyl-3-oxopropyl] 2-methylbutanoate
CID 131967149
2-[2,2-bis[2-(2-methylbutanoyloxy)ethoxymethyl]butoxy]ethyl 2-methylbutanoate
CID 131979541
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,3-dioxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylbutanoate
CID 170008807
2-(methylcarbamoyloxy)ethyl 2-methylbutanoate
CID 160943792
3-methylpentyl 2-methylbutanoate
CID 3019319
3-[(2R)-2-methylbutanoyl]oxypropanoic acid
CID 89148058
(4-methyl-3-oxohexyl) 2-methylbutanoate
CID 58175067
2-methylbutanoyloxymethyl 2-methylbutanoate
CID 20789926

Frequently Asked Questions

What is the IUPAC name of hydroperoxy-[2-(2-methylbutanoyloxy)ethoxymethyl]phosphinic acid?
The IUPAC name of hydroperoxy-[2-(2-methylbutanoyloxy)ethoxymethyl]phosphinic acid (CID 91109669) is hydroperoxy-[2-(2-methylbutanoyloxy)ethoxymethyl]phosphinic acid.
What is the SMILES notation for hydroperoxy-[2-(2-methylbutanoyloxy)ethoxymethyl]phosphinic acid?
The canonical SMILES for hydroperoxy-[2-(2-methylbutanoyloxy)ethoxymethyl]phosphinic acid is CCC(C)C(=O)OCCOCP(=O)(O)OO.
What is the InChIKey of hydroperoxy-[2-(2-methylbutanoyloxy)ethoxymethyl]phosphinic acid?
The InChIKey is WWZKIWZVRHMQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17O7P/c1-3-7(2)8(9)14-5-4-13-6-16(11,12)15-10/h7,10H,3-6H2,1-2H3,(H,11,12).
What are the key properties of hydroperoxy-[2-(2-methylbutanoyloxy)ethoxymethyl]phosphinic acid?
hydroperoxy-[2-(2-methylbutanoyloxy)ethoxymethyl]phosphinic acid has a molecular weight of 256.19 g/mol, XLogP of 1.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hydroperoxy-[2-(2-methylbutanoyloxy)ethoxymethyl]phosphinic acid is sourced from PubChem (CID 91109669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).