2-methylprop-2-enoylperoxy(2-oxononyl)phosphinic acid

C13H23O6P — CID 121347936

IUPAC2-methylprop-2-enoylperoxy(2-oxononyl)phosphinic acid
SMILESC=C(C)C(=O)OOP(=O)(O)CC(=O)CCCCCCC
InChIInChI=1S/C13H23O6P/c1-4-5-6-7-8-9-12(14)10-20(16,17)19-18-13(15)11(2)3/h2,4-10H2,1,3H3,(H,16,17)
InChIKeyASVXMYMTDNPXDA-UHFFFAOYSA-N
MW306.30 g/mol
LogP3.15
Rot. Bonds11

About 2-methylprop-2-enoylperoxy(2-oxononyl)phosphinic acid

2-methylprop-2-enoylperoxy(2-oxononyl)phosphinic acid (PubChem CID 121347936) has the molecular formula C13H23O6P and a molecular weight of 306.30 g/mol. Its IUPAC name is 2-methylprop-2-enoylperoxy(2-oxononyl)phosphinic acid.

Molecular Properties

Compound Name2-methylprop-2-enoylperoxy(2-oxononyl)phosphinic acid
PubChem CID121347936
Molecular FormulaC13H23O6P
Molecular Weight306.30 g/mol
Exact Mass306.12
IUPAC Name2-methylprop-2-enoylperoxy(2-oxononyl)phosphinic acid
SMILESC=C(C)C(=O)OOP(=O)(O)CC(=O)CCCCCCC
InChIInChI=1S/C13H23O6P/c1-4-5-6-7-8-9-12(14)10-20(16,17)19-18-13(15)11(2)3/h2,4-10H2,1,3H3,(H,16,17)
InChIKeyASVXMYMTDNPXDA-UHFFFAOYSA-N
XLogP3.15
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

1-dimethoxyphosphorylpentadecan-2-one
CID 11013076
2-methylprop-2-enoyl decanoate;zinc
CID 174880295
2-methylprop-2-enoyl dodecanoate;zinc
CID 175007259
(13-methyl-2,12-dioxotetradec-13-enyl)phosphonic acid
CID 158076579
dodecyl(2-methylprop-2-enoyloxymethyl)phosphinic acid
CID 139843859
(2-hydroxy-3-oxoicosan-2-yl) 2-methylprop-2-enoate
CID 22155771
ethene;tridecan-7-one
CID 159715360
2-methylidenetetradecanoyl 2-methylidenetetradecanoate
CID 175288875
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;tridecane
CID 87383190
octacosan-8-one
CID 86052342
nonadecan-7-one
CID 12913434
pentacosane-7,19-dione
CID 139254510

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoylperoxy(2-oxononyl)phosphinic acid?
The IUPAC name of 2-methylprop-2-enoylperoxy(2-oxononyl)phosphinic acid (CID 121347936) is 2-methylprop-2-enoylperoxy(2-oxononyl)phosphinic acid.
What is the SMILES notation for 2-methylprop-2-enoylperoxy(2-oxononyl)phosphinic acid?
The canonical SMILES for 2-methylprop-2-enoylperoxy(2-oxononyl)phosphinic acid is C=C(C)C(=O)OOP(=O)(O)CC(=O)CCCCCCC.
What is the InChIKey of 2-methylprop-2-enoylperoxy(2-oxononyl)phosphinic acid?
The InChIKey is ASVXMYMTDNPXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23O6P/c1-4-5-6-7-8-9-12(14)10-20(16,17)19-18-13(15)11(2)3/h2,4-10H2,1,3H3,(H,16,17).
What are the key properties of 2-methylprop-2-enoylperoxy(2-oxononyl)phosphinic acid?
2-methylprop-2-enoylperoxy(2-oxononyl)phosphinic acid has a molecular weight of 306.30 g/mol, XLogP of 3.15, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoylperoxy(2-oxononyl)phosphinic acid is sourced from PubChem (CID 121347936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).