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

C35H63O11P — CID 13383664

IUPAC2-[(4-decyl-2-diethoxyphosphorylphenoxy)methyl]-1,4,7,10,13,16,19-heptaoxacyclohenicosane
SMILESCCCCCCCCCCc1ccc(OCC2COCCOCCOCCOCCOCCOCCO2)c(P(=O)(OCC)OCC)c1
InChIInChI=1S/C35H63O11P/c1-4-7-8-9-10-11-12-13-14-32-15-16-34(35(29-32)47(36,45-5-2)46-6-3)44-31-33-30-42-26-25-40-22-21-38-18-17-37-19-20-39-23-24-41-27-28-43-33/h15-16,29,33H,4-14,17-28,30-31H2,1-3H3
InChIKeyXKRVAMHPXLYRHQ-UHFFFAOYSA-N
MW690.85 g/mol
LogP6.14
Rot. Bonds17

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

2-[(4-decyl-2-diethoxyphosphorylphenoxy)methyl]-1,4,7,10,13,16,19-heptaoxacyclohenicosane (PubChem CID 13383664) has the molecular formula C35H63O11P and a molecular weight of 690.85 g/mol. Its IUPAC name is 2-[(4-decyl-2-diethoxyphosphorylphenoxy)methyl]-1,4,7,10,13,16,19-heptaoxacyclohenicosane.

Molecular Properties

Compound Name2-[(4-decyl-2-diethoxyphosphorylphenoxy)methyl]-1,4,7,10,13,16,19-heptaoxacyclohenicosane
PubChem CID13383664
Molecular FormulaC35H63O11P
Molecular Weight690.85 g/mol
Exact Mass690.41
IUPAC Name2-[(4-decyl-2-diethoxyphosphorylphenoxy)methyl]-1,4,7,10,13,16,19-heptaoxacyclohenicosane
SMILESCCCCCCCCCCc1ccc(OCC2COCCOCCOCCOCCOCCOCCO2)c(P(=O)(OCC)OCC)c1
InChIInChI=1S/C35H63O11P/c1-4-7-8-9-10-11-12-13-14-32-15-16-34(35(29-32)47(36,45-5-2)46-6-3)44-31-33-30-42-26-25-40-22-21-38-18-17-37-19-20-39-23-24-41-27-28-43-33/h15-16,29,33H,4-14,17-28,30-31H2,1-3H3
InChIKeyXKRVAMHPXLYRHQ-UHFFFAOYSA-N
XLogP6.14
TPSA109.37 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.85
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-[(4-decyl-2-diethoxyphosphorylphenoxy)methyl]-1,4,7,10,13,16,19,22-octaoxacyclotetracosane
CID 13383667
5-decyl-2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethoxy)-N-methylsulfonylbenzamide
CID 11467797
5-decyl-N-(4-nitrophenyl)sulfonyl-2-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)benzamide
CID 11319990
[3-decyl-2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethoxy)phenyl]phosphonic acid
CID 15151756
2-[(4-decylphenoxy)methyl]oxirane
CID 57169854
4-[(2-ethyl-4-tetradecylphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane
CID 14256207
2-[[2-nonyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 150990294
2-[[2-dodecyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 141160352
2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadecylphenol
CID 88787409
2-[[4-[(E)-heptadec-11-enyl]phenoxy]methyl]oxirane
CID 101313163
2-decyl-1,4,7,10,13,16,19,22-octaoxacyclotetracosane
CID 122553688
2-[[3-[(E)-dodec-6-enyl]phenoxy]methyl]oxirane
CID 101312749

Frequently Asked Questions

What is the IUPAC name of 2-[(4-decyl-2-diethoxyphosphorylphenoxy)methyl]-1,4,7,10,13,16,19-heptaoxacyclohenicosane?
The IUPAC name of 2-[(4-decyl-2-diethoxyphosphorylphenoxy)methyl]-1,4,7,10,13,16,19-heptaoxacyclohenicosane (CID 13383664) is 2-[(4-decyl-2-diethoxyphosphorylphenoxy)methyl]-1,4,7,10,13,16,19-heptaoxacyclohenicosane.
What is the SMILES notation for 2-[(4-decyl-2-diethoxyphosphorylphenoxy)methyl]-1,4,7,10,13,16,19-heptaoxacyclohenicosane?
The canonical SMILES for 2-[(4-decyl-2-diethoxyphosphorylphenoxy)methyl]-1,4,7,10,13,16,19-heptaoxacyclohenicosane is CCCCCCCCCCc1ccc(OCC2COCCOCCOCCOCCOCCOCCO2)c(P(=O)(OCC)OCC)c1.
What is the InChIKey of 2-[(4-decyl-2-diethoxyphosphorylphenoxy)methyl]-1,4,7,10,13,16,19-heptaoxacyclohenicosane?
The InChIKey is XKRVAMHPXLYRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H63O11P/c1-4-7-8-9-10-11-12-13-14-32-15-16-34(35(29-32)47(36,45-5-2)46-6-3)44-31-33-30-42-26-25-40-22-21-38-18-17-37-19-20-39-23-24-41-27-28-43-33/h15-16,29,33H,4-14,17-28,30-31H2,1-3H3.
What are the key properties of 2-[(4-decyl-2-diethoxyphosphorylphenoxy)methyl]-1,4,7,10,13,16,19-heptaoxacyclohenicosane?
2-[(4-decyl-2-diethoxyphosphorylphenoxy)methyl]-1,4,7,10,13,16,19-heptaoxacyclohenicosane has a molecular weight of 690.85 g/mol, XLogP of 6.14, 17 rotatable bonds, 0 hydrogen bond donors, and 11 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-heptaoxacyclohenicosane is sourced from PubChem (CID 13383664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).