2-[4-(4-diethoxyphosphoryl-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxymethylbenzene

C23H41O6P — CID 138624959

IUPAC2-[4-(4-diethoxyphosphoryl-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxymethylbenzene
SMILESCCOP(=O)(CCC(C)(C)OCCC(C)(C)OCCOCc1ccccc1)OCC
InChIInChI=1S/C23H41O6P/c1-7-28-30(24,29-8-2)19-15-23(5,6)26-16-14-22(3,4)27-18-17-25-20-21-12-10-9-11-13-21/h9-13H,7-8,14-20H2,1-6H3
InChIKeyHIAQBKLMBQOUIZ-UHFFFAOYSA-N
MW444.55 g/mol
LogP5.84
Rot. Bonds17

About 2-[4-(4-diethoxyphosphoryl-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxymethylbenzene

2-[4-(4-diethoxyphosphoryl-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxymethylbenzene (PubChem CID 138624959) has the molecular formula C23H41O6P and a molecular weight of 444.55 g/mol. Its IUPAC name is 2-[4-(4-diethoxyphosphoryl-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxymethylbenzene.

Molecular Properties

Compound Name2-[4-(4-diethoxyphosphoryl-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxymethylbenzene
PubChem CID138624959
Molecular FormulaC23H41O6P
Molecular Weight444.55 g/mol
Exact Mass444.26
IUPAC Name2-[4-(4-diethoxyphosphoryl-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxymethylbenzene
SMILESCCOP(=O)(CCC(C)(C)OCCC(C)(C)OCCOCc1ccccc1)OCC
InChIInChI=1S/C23H41O6P/c1-7-28-30(24,29-8-2)19-15-23(5,6)26-16-14-22(3,4)27-18-17-25-20-21-12-10-9-11-13-21/h9-13H,7-8,14-20H2,1-6H3
InChIKeyHIAQBKLMBQOUIZ-UHFFFAOYSA-N
XLogP5.84
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.55
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-methyl-4-(2-methyl-4-phenylmethoxybutan-2-yl)oxybutan-2-yl]oxyethoxy-diphenylmethyl]benzene
CID 143148556
(3-diethoxyphosphoryl-3,3-difluoropropoxy)methylbenzene
CID 162539468
2-diethoxyphosphorylethylbenzene
CID 3448525
[2-methylbutan-2-yloxymethyl(phenylmethoxy)phosphoryl]oxymethylbenzene
CID 58944428
(1S)-1-diethoxyphosphoryl-3-phenylmethoxypropan-1-ol
CID 134942131
(4-diethoxyphosphoryl-4-ethoxy-4-phosphorosobutoxy)methylbenzene
CID 87872148
(Z)-3-diethoxyphosphoryl-N-phenylmethoxypropan-1-imine
CID 102508862
1-diethoxyphosphoryl-N-phenylmethoxymethanamine
CID 11832560
(3-methyl-3-phenoxybutoxy)methylbenzene
CID 59317010
2-(trifluoromethoxy)ethoxymethylbenzene
CID 154682514
2-[3-methyl-3-(3-methyl-3-phenylmethoxybutoxy)butoxy]ethyl icosanoate
CID 134219078
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 162089156

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-diethoxyphosphoryl-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxymethylbenzene?
The IUPAC name of 2-[4-(4-diethoxyphosphoryl-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxymethylbenzene (CID 138624959) is 2-[4-(4-diethoxyphosphoryl-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxymethylbenzene.
What is the SMILES notation for 2-[4-(4-diethoxyphosphoryl-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxymethylbenzene?
The canonical SMILES for 2-[4-(4-diethoxyphosphoryl-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxymethylbenzene is CCOP(=O)(CCC(C)(C)OCCC(C)(C)OCCOCc1ccccc1)OCC.
What is the InChIKey of 2-[4-(4-diethoxyphosphoryl-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxymethylbenzene?
The InChIKey is HIAQBKLMBQOUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41O6P/c1-7-28-30(24,29-8-2)19-15-23(5,6)26-16-14-22(3,4)27-18-17-25-20-21-12-10-9-11-13-21/h9-13H,7-8,14-20H2,1-6H3.
What are the key properties of 2-[4-(4-diethoxyphosphoryl-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxymethylbenzene?
2-[4-(4-diethoxyphosphoryl-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxymethylbenzene has a molecular weight of 444.55 g/mol, XLogP of 5.84, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-diethoxyphosphoryl-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxymethylbenzene is sourced from PubChem (CID 138624959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).