bis(2-methylphenoxy)phosphoryl ethaneperoxoate

C16H17O6P — CID 172721615

IUPACbis(2-methylphenoxy)phosphoryl ethaneperoxoate
SMILESCC(=O)OOP(=O)(Oc1ccccc1C)Oc1ccccc1C
InChIInChI=1S/C16H17O6P/c1-12-8-4-6-10-15(12)20-23(18,22-19-14(3)17)21-16-11-7-5-9-13(16)2/h4-11H,1-3H3
InChIKeyGOYOIRQRUWBZAH-UHFFFAOYSA-N
MW336.28 g/mol
LogP4.36
Rot. Bonds6

About bis(2-methylphenoxy)phosphoryl ethaneperoxoate

bis(2-methylphenoxy)phosphoryl ethaneperoxoate (PubChem CID 172721615) has the molecular formula C16H17O6P and a molecular weight of 336.28 g/mol. Its IUPAC name is bis(2-methylphenoxy)phosphoryl ethaneperoxoate.

Molecular Properties

Compound Namebis(2-methylphenoxy)phosphoryl ethaneperoxoate
PubChem CID172721615
Molecular FormulaC16H17O6P
Molecular Weight336.28 g/mol
Exact Mass336.08
IUPAC Namebis(2-methylphenoxy)phosphoryl ethaneperoxoate
SMILESCC(=O)OOP(=O)(Oc1ccccc1C)Oc1ccccc1C
InChIInChI=1S/C16H17O6P/c1-12-8-4-6-10-15(12)20-23(18,22-19-14(3)17)21-16-11-7-5-9-13(16)2/h4-11H,1-3H3
InChIKeyGOYOIRQRUWBZAH-UHFFFAOYSA-N
XLogP4.36
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

CID 174515144
CID 174515144
strontium;hydride;tris(2-methylphenyl) phosphate
CID 174594378
sodium;hydride;tris(2-methylphenyl) phosphate;dodecahydrate
CID 174892431
bis(2-methylphenyl) phenyl phosphate
CID 14618640
2,2-bis(hydroxymethyl)propane-1,3-diol;tris(2-methylphenyl) phosphate
CID 174787830
methyl-(2-methylphenoxy)phosphinic acid
CID 13143305
octanoic acid;tris(2-methylphenyl) phosphate
CID 174964578
bis(2-methylphenyl) nonoxy phosphate
CID 175883940
1,1'-biphenyl;(2-methylphenyl) dihydrogen phosphate
CID 174514664
bis[(2-methylbenzoyl)peroxy]phosphoryl 2-methylbenzenecarboperoxoate
CID 87127144
(2-methylphenyl) dihydrogen phosphate;triphenyl phosphate
CID 175331630
2-bis(2-methylphenoxy)phosphoryl-N-methoxy-N-methylacetamide
CID 101269651

Frequently Asked Questions

What is the IUPAC name of bis(2-methylphenoxy)phosphoryl ethaneperoxoate?
The IUPAC name of bis(2-methylphenoxy)phosphoryl ethaneperoxoate (CID 172721615) is bis(2-methylphenoxy)phosphoryl ethaneperoxoate.
What is the SMILES notation for bis(2-methylphenoxy)phosphoryl ethaneperoxoate?
The canonical SMILES for bis(2-methylphenoxy)phosphoryl ethaneperoxoate is CC(=O)OOP(=O)(Oc1ccccc1C)Oc1ccccc1C.
What is the InChIKey of bis(2-methylphenoxy)phosphoryl ethaneperoxoate?
The InChIKey is GOYOIRQRUWBZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17O6P/c1-12-8-4-6-10-15(12)20-23(18,22-19-14(3)17)21-16-11-7-5-9-13(16)2/h4-11H,1-3H3.
What are the key properties of bis(2-methylphenoxy)phosphoryl ethaneperoxoate?
bis(2-methylphenoxy)phosphoryl ethaneperoxoate has a molecular weight of 336.28 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylphenoxy)phosphoryl ethaneperoxoate is sourced from PubChem (CID 172721615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).