2-[(4-decyl-2-diethoxyphosphorylphenoxy)methyl]-1,4,7,10,13,16,19,22-octaoxacyclotetracosane

C37H67O12P — CID 13383667

IUPAC2-[(4-decyl-2-diethoxyphosphorylphenoxy)methyl]-1,4,7,10,13,16,19,22-octaoxacyclotetracosane
SMILESCCCCCCCCCCc1ccc(OCC2COCCOCCOCCOCCOCCOCCOCCO2)c(P(=O)(OCC)OCC)c1
InChIInChI=1S/C37H67O12P/c1-4-7-8-9-10-11-12-13-14-34-15-16-36(37(31-34)50(38,48-5-2)49-6-3)47-33-35-32-45-28-27-43-24-23-41-20-19-39-17-18-40-21-22-42-25-26-44-29-30-46-35/h15-16,31,35H,4-14,17-30,32-33H2,1-3H3
InChIKeyBSXWFEXPMZRCFO-UHFFFAOYSA-N
MW734.90 g/mol
LogP6.16
Rot. Bonds17

About 2-[(4-decyl-2-diethoxyphosphorylphenoxy)methyl]-1,4,7,10,13,16,19,22-octaoxacyclotetracosane

2-[(4-decyl-2-diethoxyphosphorylphenoxy)methyl]-1,4,7,10,13,16,19,22-octaoxacyclotetracosane (PubChem CID 13383667) has the molecular formula C37H67O12P and a molecular weight of 734.90 g/mol. Its IUPAC name is 2-[(4-decyl-2-diethoxyphosphorylphenoxy)methyl]-1,4,7,10,13,16,19,22-octaoxacyclotetracosane.

Molecular Properties

Compound Name2-[(4-decyl-2-diethoxyphosphorylphenoxy)methyl]-1,4,7,10,13,16,19,22-octaoxacyclotetracosane
PubChem CID13383667
Molecular FormulaC37H67O12P
Molecular Weight734.90 g/mol
Exact Mass734.44
IUPAC Name2-[(4-decyl-2-diethoxyphosphorylphenoxy)methyl]-1,4,7,10,13,16,19,22-octaoxacyclotetracosane
SMILESCCCCCCCCCCc1ccc(OCC2COCCOCCOCCOCCOCCOCCOCCO2)c(P(=O)(OCC)OCC)c1
InChIInChI=1S/C37H67O12P/c1-4-7-8-9-10-11-12-13-14-34-15-16-36(37(31-34)50(38,48-5-2)49-6-3)47-33-35-32-45-28-27-43-24-23-41-20-19-39-17-18-40-21-22-42-25-26-44-29-30-46-35/h15-16,31,35H,4-14,17-30,32-33H2,1-3H3
InChIKeyBSXWFEXPMZRCFO-UHFFFAOYSA-N
XLogP6.16
TPSA118.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500734.90
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-decyl-2-diethoxyphosphorylphenoxy)methyl]-1,4,7,10,13,16,19,22-octaoxacyclotetracosane?
The IUPAC name of 2-[(4-decyl-2-diethoxyphosphorylphenoxy)methyl]-1,4,7,10,13,16,19,22-octaoxacyclotetracosane (CID 13383667) is 2-[(4-decyl-2-diethoxyphosphorylphenoxy)methyl]-1,4,7,10,13,16,19,22-octaoxacyclotetracosane.
What is the SMILES notation for 2-[(4-decyl-2-diethoxyphosphorylphenoxy)methyl]-1,4,7,10,13,16,19,22-octaoxacyclotetracosane?
The canonical SMILES for 2-[(4-decyl-2-diethoxyphosphorylphenoxy)methyl]-1,4,7,10,13,16,19,22-octaoxacyclotetracosane is CCCCCCCCCCc1ccc(OCC2COCCOCCOCCOCCOCCOCCOCCO2)c(P(=O)(OCC)OCC)c1.
What is the InChIKey of 2-[(4-decyl-2-diethoxyphosphorylphenoxy)methyl]-1,4,7,10,13,16,19,22-octaoxacyclotetracosane?
The InChIKey is BSXWFEXPMZRCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H67O12P/c1-4-7-8-9-10-11-12-13-14-34-15-16-36(37(31-34)50(38,48-5-2)49-6-3)47-33-35-32-45-28-27-43-24-23-41-20-19-39-17-18-40-21-22-42-25-26-44-29-30-46-35/h15-16,31,35H,4-14,17-30,32-33H2,1-3H3.
What are the key properties of 2-[(4-decyl-2-diethoxyphosphorylphenoxy)methyl]-1,4,7,10,13,16,19,22-octaoxacyclotetracosane?
2-[(4-decyl-2-diethoxyphosphorylphenoxy)methyl]-1,4,7,10,13,16,19,22-octaoxacyclotetracosane has a molecular weight of 734.90 g/mol, XLogP of 6.16, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-decyl-2-diethoxyphosphorylphenoxy)methyl]-1,4,7,10,13,16,19,22-octaoxacyclotetracosane is sourced from PubChem (CID 13383667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).