bis(2,6-dimethylphenoxy)phosphoryloxymethyl dimethyl phosphate

C19H26O8P2 — CID 54541684

IUPACbis(2,6-dimethylphenoxy)phosphoryloxymethyl dimethyl phosphate
SMILESCOP(=O)(OC)OCOP(=O)(Oc1c(C)cccc1C)Oc1c(C)cccc1C
InChIInChI=1S/C19H26O8P2/c1-14-9-7-10-15(2)18(14)26-29(21,25-13-24-28(20,22-5)23-6)27-19-16(3)11-8-12-17(19)4/h7-12H,13H2,1-6H3
InChIKeyZDQLIYBPFZZPHC-UHFFFAOYSA-N
MW444.36 g/mol
LogP5.88
Rot. Bonds10

About bis(2,6-dimethylphenoxy)phosphoryloxymethyl dimethyl phosphate

bis(2,6-dimethylphenoxy)phosphoryloxymethyl dimethyl phosphate (PubChem CID 54541684) has the molecular formula C19H26O8P2 and a molecular weight of 444.36 g/mol. Its IUPAC name is bis(2,6-dimethylphenoxy)phosphoryloxymethyl dimethyl phosphate.

Molecular Properties

Compound Namebis(2,6-dimethylphenoxy)phosphoryloxymethyl dimethyl phosphate
PubChem CID54541684
Molecular FormulaC19H26O8P2
Molecular Weight444.36 g/mol
Exact Mass444.11
IUPAC Namebis(2,6-dimethylphenoxy)phosphoryloxymethyl dimethyl phosphate
SMILESCOP(=O)(OC)OCOP(=O)(Oc1c(C)cccc1C)Oc1c(C)cccc1C
InChIInChI=1S/C19H26O8P2/c1-14-9-7-10-15(2)18(14)26-29(21,25-13-24-28(20,22-5)23-6)27-19-16(3)11-8-12-17(19)4/h7-12H,13H2,1-6H3
InChIKeyZDQLIYBPFZZPHC-UHFFFAOYSA-N
XLogP5.88
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.36
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl] bis(2,6-dimethylphenyl) phosphate
CID 15789016
bis(2,6-dimethylphenyl) propan-2-yl phosphate
CID 160920059
bis(2,6-dimethylphenyl) ethenyl phosphate
CID 11688544
N,N'-bis[bis(2,6-dimethylphenoxy)phosphoryl]ethane-1,2-diamine
CID 14026708
N-[dimethylamino-(2,6-dimethylphenoxy)phosphoryl]-N-methylmethanamine
CID 14824919
[4-[2-[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl]propan-2-yl]phenyl] bis(2,6-dimethylphenyl) phosphate;ethane
CID 91386921
methoxymethyl diphenyl phosphate
CID 18345572
bis(2,3-dimethylphenyl) propyl phosphate
CID 154093147
N,N-diethyl-2-methoxy-3-methylbenzamide
CID 12902424
1-(methoxymethyl)-2-[2-(methoxymethyl)-6-methylphenoxy]-3-methylbenzene
CID 70193365
1,5-dimethylnaphthalene
CID 162159355
[4-[4-[[4-[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl]phenoxy]-(2,6-dimethylphenoxy)phosphoryl]oxyphenyl]phenyl] 2,4-dimethylpenta-1,3-dien-3-yl (2,6-dimethylphenyl) phosphate
CID 58488775

Frequently Asked Questions

What is the IUPAC name of bis(2,6-dimethylphenoxy)phosphoryloxymethyl dimethyl phosphate?
The IUPAC name of bis(2,6-dimethylphenoxy)phosphoryloxymethyl dimethyl phosphate (CID 54541684) is bis(2,6-dimethylphenoxy)phosphoryloxymethyl dimethyl phosphate.
What is the SMILES notation for bis(2,6-dimethylphenoxy)phosphoryloxymethyl dimethyl phosphate?
The canonical SMILES for bis(2,6-dimethylphenoxy)phosphoryloxymethyl dimethyl phosphate is COP(=O)(OC)OCOP(=O)(Oc1c(C)cccc1C)Oc1c(C)cccc1C.
What is the InChIKey of bis(2,6-dimethylphenoxy)phosphoryloxymethyl dimethyl phosphate?
The InChIKey is ZDQLIYBPFZZPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O8P2/c1-14-9-7-10-15(2)18(14)26-29(21,25-13-24-28(20,22-5)23-6)27-19-16(3)11-8-12-17(19)4/h7-12H,13H2,1-6H3.
What are the key properties of bis(2,6-dimethylphenoxy)phosphoryloxymethyl dimethyl phosphate?
bis(2,6-dimethylphenoxy)phosphoryloxymethyl dimethyl phosphate has a molecular weight of 444.36 g/mol, XLogP of 5.88, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-dimethylphenoxy)phosphoryloxymethyl dimethyl phosphate is sourced from PubChem (CID 54541684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).