[7-(5,5-diethyl-9-hydroxynonoxy)-3-ethylheptan-3-yl]oxy-methylphosphinic acid

C23H49O5P — CID 20805256

IUPAC[7-(5,5-diethyl-9-hydroxynonoxy)-3-ethylheptan-3-yl]oxy-methylphosphinic acid
SMILESCCC(CC)(CCCCO)CCCCOCCCCC(CC)(CC)OP(C)(=O)O
InChIInChI=1S/C23H49O5P/c1-6-22(7-2,16-10-13-19-24)17-11-14-20-27-21-15-12-18-23(8-3,9-4)28-29(5,25)26/h24H,6-21H2,1-5H3,(H,25,26)
InChIKeyDXVGSXMZSWAGAU-UHFFFAOYSA-N
MW436.61 g/mol
LogP6.70
Rot. Bonds20

About [7-(5,5-diethyl-9-hydroxynonoxy)-3-ethylheptan-3-yl]oxy-methylphosphinic acid

[7-(5,5-diethyl-9-hydroxynonoxy)-3-ethylheptan-3-yl]oxy-methylphosphinic acid (PubChem CID 20805256) has the molecular formula C23H49O5P and a molecular weight of 436.61 g/mol. Its IUPAC name is [7-(5,5-diethyl-9-hydroxynonoxy)-3-ethylheptan-3-yl]oxy-methylphosphinic acid.

Molecular Properties

Compound Name[7-(5,5-diethyl-9-hydroxynonoxy)-3-ethylheptan-3-yl]oxy-methylphosphinic acid
PubChem CID20805256
Molecular FormulaC23H49O5P
Molecular Weight436.61 g/mol
Exact Mass436.33
IUPAC Name[7-(5,5-diethyl-9-hydroxynonoxy)-3-ethylheptan-3-yl]oxy-methylphosphinic acid
SMILESCCC(CC)(CCCCO)CCCCOCCCCC(CC)(CC)OP(C)(=O)O
InChIInChI=1S/C23H49O5P/c1-6-22(7-2,16-10-13-19-24)17-11-14-20-27-21-15-12-18-23(8-3,9-4)28-29(5,25)26/h24H,6-21H2,1-5H3,(H,25,26)
InChIKeyDXVGSXMZSWAGAU-UHFFFAOYSA-N
XLogP6.70
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.61
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

[7-[5,5-bis(ethenyl)-10-hydroxydecoxy]-3-ethylheptan-3-yl]oxy-methylphosphinic acid
CID 20805195
10-(5,5-diethyl-10-hydroxydecoxy)-6,6-diethyldecanoic acid
CID 22606693
[8-(5,5-diethyl-7-phosphonooxyheptoxy)-4,4-diethyloctyl] dihydrogen phosphate
CID 22085323
8-(5,5-diethyl-9-hydroxynonoxy)-4,4-diethyloctane-1-sulfonamide
CID 23390845
[9-(5,5-diethyloctoxy)-5,5-diethylnonyl] dihydrogen phosphate;[8-(5,5-diethyloctoxy)-4,4-diethyloctyl] dihydrogen phosphate
CID 90799141
[7-(3,5-diethyl-9-hydroxynonoxy)-3,3-diethylheptyl] dihydrogen phosphate
CID 87842248
2,2-diethyl-6-[5-ethyl-5-(hydroxymethyl)heptoxy]hexane-1-sulfonamide;[5,5-diethyl-9-(5-ethyl-5-phosphonooxyheptoxy)nonyl] dihydrogen phosphate;[5,5-diethyl-9-[5-ethyl-5-(phosphonooxymethyl)heptoxy]nonyl] dihydrogen phosphate;6-(5,5-diethyl-7-hydroxyheptoxy)-2,2-diethylhexane-1-sulfonamide;7-(5,5-diethyl-7-hydroxyheptoxy)-3-ethylheptane-3-sulfonamide;6-(5,5-diethyl-8-hydroxyoctoxy)-2,2-diethylhexane-1-sulfonamide;7-(5,5-diethyl-8-hydroxyoctoxy)-3-ethylheptane-3-sulfonamide;[9-(5,5-diethyl-7-phosphonooxyheptoxy)-5,5-diethylnonyl] dihydrogen phosphate;[9-(5,5-diethyl-9-phosphonooxynonoxy)-5,5-diethylnonyl] dihydrogen phosphate;[8-(5,5-diethyl-9-phosphonooxynonoxy)-4,4-diethyloctyl] dihydrogen phosphate;3-ethyl-7-[5-ethyl-5-(hydroxymethyl)heptoxy]heptane-3-sulfonamide
CID 158274003
[7-(8-hydroxy-5,5-dimethyloctoxy)-3,3-dimethylheptyl] dihydrogen phosphate
CID 23390840
7-(5,5-diethyl-7-phosphonooxyheptoxy)-3,3-diethylheptanoic acid
CID 22606631
[6-(10-hydroxy-5,5-dimethyldecoxy)-2-methylhexan-2-yl] dihydrogen phosphate
CID 23390820
3-[8-(5,5-diethyl-9-hydroxynonoxy)-4,4-diethyloctyl]-1-methylimidazolidine-2,4-dione
CID 59296357
3,3-diethylhexane-1,6-diol
CID 87792714

Frequently Asked Questions

What is the IUPAC name of [7-(5,5-diethyl-9-hydroxynonoxy)-3-ethylheptan-3-yl]oxy-methylphosphinic acid?
The IUPAC name of [7-(5,5-diethyl-9-hydroxynonoxy)-3-ethylheptan-3-yl]oxy-methylphosphinic acid (CID 20805256) is [7-(5,5-diethyl-9-hydroxynonoxy)-3-ethylheptan-3-yl]oxy-methylphosphinic acid.
What is the SMILES notation for [7-(5,5-diethyl-9-hydroxynonoxy)-3-ethylheptan-3-yl]oxy-methylphosphinic acid?
The canonical SMILES for [7-(5,5-diethyl-9-hydroxynonoxy)-3-ethylheptan-3-yl]oxy-methylphosphinic acid is CCC(CC)(CCCCO)CCCCOCCCCC(CC)(CC)OP(C)(=O)O.
What is the InChIKey of [7-(5,5-diethyl-9-hydroxynonoxy)-3-ethylheptan-3-yl]oxy-methylphosphinic acid?
The InChIKey is DXVGSXMZSWAGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H49O5P/c1-6-22(7-2,16-10-13-19-24)17-11-14-20-27-21-15-12-18-23(8-3,9-4)28-29(5,25)26/h24H,6-21H2,1-5H3,(H,25,26).
What are the key properties of [7-(5,5-diethyl-9-hydroxynonoxy)-3-ethylheptan-3-yl]oxy-methylphosphinic acid?
[7-(5,5-diethyl-9-hydroxynonoxy)-3-ethylheptan-3-yl]oxy-methylphosphinic acid has a molecular weight of 436.61 g/mol, XLogP of 6.70, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(5,5-diethyl-9-hydroxynonoxy)-3-ethylheptan-3-yl]oxy-methylphosphinic acid is sourced from PubChem (CID 20805256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).