methyl-(2-octadecoxyphenoxy)phosphinic acid

C25H45O4P — CID 139804510

IUPACmethyl-(2-octadecoxyphenoxy)phosphinic acid
SMILESCCCCCCCCCCCCCCCCCCOc1ccccc1OP(C)(=O)O
InChIInChI=1S/C25H45O4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-28-24-21-18-19-22-25(24)29-30(2,26)27/h18-19,21-22H,3-17,20,23H2,1-2H3,(H,26,27)
InChIKeyTYUHSLREBRHQCX-UHFFFAOYSA-N
MW440.61 g/mol
LogP8.52
Rot. Bonds20

About methyl-(2-octadecoxyphenoxy)phosphinic acid

methyl-(2-octadecoxyphenoxy)phosphinic acid (PubChem CID 139804510) has the molecular formula C25H45O4P and a molecular weight of 440.61 g/mol. Its IUPAC name is methyl-(2-octadecoxyphenoxy)phosphinic acid.

Molecular Properties

Compound Namemethyl-(2-octadecoxyphenoxy)phosphinic acid
PubChem CID139804510
Molecular FormulaC25H45O4P
Molecular Weight440.61 g/mol
Exact Mass440.31
IUPAC Namemethyl-(2-octadecoxyphenoxy)phosphinic acid
SMILESCCCCCCCCCCCCCCCCCCOc1ccccc1OP(C)(=O)O
InChIInChI=1S/C25H45O4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-28-24-21-18-19-22-25(24)29-30(2,26)27/h18-19,21-22H,3-17,20,23H2,1-2H3,(H,26,27)
InChIKeyTYUHSLREBRHQCX-UHFFFAOYSA-N
XLogP8.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.61
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-tetradecoxyphenyl) dihydrogen phosphate
CID 23178967
(4-dodecoxyphenoxy)-methylphosphinic acid
CID 139804509
2-tridecoxyphenol
CID 67178320
hexyl (2-hydroxyphenyl) hydrogen phosphate
CID 10978666
benzene-1,2-diol;2-hexoxyphenol
CID 70150520
1-ethyl-2-heptoxybenzene
CID 22723794
cobalt;bis(2-decoxyphenol);dihydrate
CID 70521593
2-octadecoxycyclohepta-2,4,6-trien-1-one
CID 102106864
(1S)-1-(2-octoxyphenyl)ethanol
CID 55223229
(1R)-1-(2-nonoxyphenyl)ethanol
CID 78944592
N-hydroxy-2-tetradecoxybenzamide
CID 18962633
2,6-diheptoxyphenol
CID 57426104

Frequently Asked Questions

What is the IUPAC name of methyl-(2-octadecoxyphenoxy)phosphinic acid?
The IUPAC name of methyl-(2-octadecoxyphenoxy)phosphinic acid (CID 139804510) is methyl-(2-octadecoxyphenoxy)phosphinic acid.
What is the SMILES notation for methyl-(2-octadecoxyphenoxy)phosphinic acid?
The canonical SMILES for methyl-(2-octadecoxyphenoxy)phosphinic acid is CCCCCCCCCCCCCCCCCCOc1ccccc1OP(C)(=O)O.
What is the InChIKey of methyl-(2-octadecoxyphenoxy)phosphinic acid?
The InChIKey is TYUHSLREBRHQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45O4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-28-24-21-18-19-22-25(24)29-30(2,26)27/h18-19,21-22H,3-17,20,23H2,1-2H3,(H,26,27).
What are the key properties of methyl-(2-octadecoxyphenoxy)phosphinic acid?
methyl-(2-octadecoxyphenoxy)phosphinic acid has a molecular weight of 440.61 g/mol, XLogP of 8.52, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-(2-octadecoxyphenoxy)phosphinic acid is sourced from PubChem (CID 139804510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).