[3,5-bis[[ethoxy(hydroxy)phosphoryl]methyl]-2,4,6-trimethylphenyl]methyl-ethoxyphosphinic acid

C18H33O9P3 — CID 58708701

IUPAC[3,5-bis[[ethoxy(hydroxy)phosphoryl]methyl]-2,4,6-trimethylphenyl]methyl-ethoxyphosphinic acid
SMILESCCOP(=O)(O)Cc1c(C)c(CP(=O)(O)OCC)c(C)c(CP(=O)(O)OCC)c1C
InChIInChI=1S/C18H33O9P3/c1-7-25-28(19,20)10-16-13(4)17(11-29(21,22)26-8-2)15(6)18(14(16)5)12-30(23,24)27-9-3/h7-12H2,1-6H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyIMZTYLFEODZZEQ-UHFFFAOYSA-N
MW486.38 g/mol
LogP4.78
Rot. Bonds12

About [3,5-bis[[ethoxy(hydroxy)phosphoryl]methyl]-2,4,6-trimethylphenyl]methyl-ethoxyphosphinic acid

[3,5-bis[[ethoxy(hydroxy)phosphoryl]methyl]-2,4,6-trimethylphenyl]methyl-ethoxyphosphinic acid (PubChem CID 58708701) has the molecular formula C18H33O9P3 and a molecular weight of 486.38 g/mol. Its IUPAC name is [3,5-bis[[ethoxy(hydroxy)phosphoryl]methyl]-2,4,6-trimethylphenyl]methyl-ethoxyphosphinic acid.

Molecular Properties

Compound Name[3,5-bis[[ethoxy(hydroxy)phosphoryl]methyl]-2,4,6-trimethylphenyl]methyl-ethoxyphosphinic acid
PubChem CID58708701
Molecular FormulaC18H33O9P3
Molecular Weight486.38 g/mol
Exact Mass486.13
IUPAC Name[3,5-bis[[ethoxy(hydroxy)phosphoryl]methyl]-2,4,6-trimethylphenyl]methyl-ethoxyphosphinic acid
SMILESCCOP(=O)(O)Cc1c(C)c(CP(=O)(O)OCC)c(C)c(CP(=O)(O)OCC)c1C
InChIInChI=1S/C18H33O9P3/c1-7-25-28(19,20)10-16-13(4)17(11-29(21,22)26-8-2)15(6)18(14(16)5)12-30(23,24)27-9-3/h7-12H2,1-6H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyIMZTYLFEODZZEQ-UHFFFAOYSA-N
XLogP4.78
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.38
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis[[ethoxy(hydroxy)phosphoryl]methyl]-2,4,6-trimethylphenyl]methyl-ethoxyphosphinic acid?
The IUPAC name of [3,5-bis[[ethoxy(hydroxy)phosphoryl]methyl]-2,4,6-trimethylphenyl]methyl-ethoxyphosphinic acid (CID 58708701) is [3,5-bis[[ethoxy(hydroxy)phosphoryl]methyl]-2,4,6-trimethylphenyl]methyl-ethoxyphosphinic acid.
What is the SMILES notation for [3,5-bis[[ethoxy(hydroxy)phosphoryl]methyl]-2,4,6-trimethylphenyl]methyl-ethoxyphosphinic acid?
The canonical SMILES for [3,5-bis[[ethoxy(hydroxy)phosphoryl]methyl]-2,4,6-trimethylphenyl]methyl-ethoxyphosphinic acid is CCOP(=O)(O)Cc1c(C)c(CP(=O)(O)OCC)c(C)c(CP(=O)(O)OCC)c1C.
What is the InChIKey of [3,5-bis[[ethoxy(hydroxy)phosphoryl]methyl]-2,4,6-trimethylphenyl]methyl-ethoxyphosphinic acid?
The InChIKey is IMZTYLFEODZZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33O9P3/c1-7-25-28(19,20)10-16-13(4)17(11-29(21,22)26-8-2)15(6)18(14(16)5)12-30(23,24)27-9-3/h7-12H2,1-6H3,(H,19,20)(H,21,22)(H,23,24).
What are the key properties of [3,5-bis[[ethoxy(hydroxy)phosphoryl]methyl]-2,4,6-trimethylphenyl]methyl-ethoxyphosphinic acid?
[3,5-bis[[ethoxy(hydroxy)phosphoryl]methyl]-2,4,6-trimethylphenyl]methyl-ethoxyphosphinic acid has a molecular weight of 486.38 g/mol, XLogP of 4.78, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[[ethoxy(hydroxy)phosphoryl]methyl]-2,4,6-trimethylphenyl]methyl-ethoxyphosphinic acid is sourced from PubChem (CID 58708701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).