[2,3-di(nonyl)phenoxy] dihydrogen phosphate

C24H43O5P — CID 88692553

IUPAC[2,3-di(nonyl)phenoxy] dihydrogen phosphate
SMILESCCCCCCCCCc1cccc(OOP(=O)(O)O)c1CCCCCCCCC
InChIInChI=1S/C24H43O5P/c1-3-5-7-9-11-13-15-18-22-19-17-21-24(28-29-30(25,26)27)23(22)20-16-14-12-10-8-6-4-2/h17,19,21H,3-16,18,20H2,1-2H3,(H2,25,26,27)
InChIKeyRGSGRNSDAMPASI-UHFFFAOYSA-N
MW442.58 g/mol
LogP7.68
Rot. Bonds19

About [2,3-di(nonyl)phenoxy] dihydrogen phosphate

[2,3-di(nonyl)phenoxy] dihydrogen phosphate (PubChem CID 88692553) has the molecular formula C24H43O5P and a molecular weight of 442.58 g/mol. Its IUPAC name is [2,3-di(nonyl)phenoxy] dihydrogen phosphate.

Molecular Properties

Compound Name[2,3-di(nonyl)phenoxy] dihydrogen phosphate
PubChem CID88692553
Molecular FormulaC24H43O5P
Molecular Weight442.58 g/mol
Exact Mass442.28
IUPAC Name[2,3-di(nonyl)phenoxy] dihydrogen phosphate
SMILESCCCCCCCCCc1cccc(OOP(=O)(O)O)c1CCCCCCCCC
InChIInChI=1S/C24H43O5P/c1-3-5-7-9-11-13-15-18-22-19-17-21-24(28-29-30(25,26)27)23(22)20-16-14-12-10-8-6-4-2/h17,19,21H,3-16,18,20H2,1-2H3,(H2,25,26,27)
InChIKeyRGSGRNSDAMPASI-UHFFFAOYSA-N
XLogP7.68
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2,3-diheptylphenoxy)-dihydroxy-sulfanylidene-λ5-phosphane
CID 141318891
1-(2,3-dipentylphenoxy)-2,3-dipentylbenzene
CID 70140001
bis(2,3-dihexylphenyl) carbonate
CID 67179233
(2,3-dioctylphenyl) sulfo sulfate
CID 123552516
(2-nonadecylphenyl) dihydrogen phosphate
CID 122612109
(2-nonylphenyl) dihydrogen phosphate
CID 14048761
(3-butyl-2-nonylphenyl) hydrogen carbonate
CID 67180940
(2-butyl-3-heptylphenyl) hydrogen carbonate
CID 67182591
(2,3-dioctadecylphenyl) formate
CID 141322488
[[2,3-di(nonyl)phenoxy]-hydroxyphosphinothioyl] hypochlorite
CID 88766584
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
1,2,3-tri(icosyl)benzene
CID 90987509

Frequently Asked Questions

What is the IUPAC name of [2,3-di(nonyl)phenoxy] dihydrogen phosphate?
The IUPAC name of [2,3-di(nonyl)phenoxy] dihydrogen phosphate (CID 88692553) is [2,3-di(nonyl)phenoxy] dihydrogen phosphate.
What is the SMILES notation for [2,3-di(nonyl)phenoxy] dihydrogen phosphate?
The canonical SMILES for [2,3-di(nonyl)phenoxy] dihydrogen phosphate is CCCCCCCCCc1cccc(OOP(=O)(O)O)c1CCCCCCCCC.
What is the InChIKey of [2,3-di(nonyl)phenoxy] dihydrogen phosphate?
The InChIKey is RGSGRNSDAMPASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43O5P/c1-3-5-7-9-11-13-15-18-22-19-17-21-24(28-29-30(25,26)27)23(22)20-16-14-12-10-8-6-4-2/h17,19,21H,3-16,18,20H2,1-2H3,(H2,25,26,27).
What are the key properties of [2,3-di(nonyl)phenoxy] dihydrogen phosphate?
[2,3-di(nonyl)phenoxy] dihydrogen phosphate has a molecular weight of 442.58 g/mol, XLogP of 7.68, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-di(nonyl)phenoxy] dihydrogen phosphate is sourced from PubChem (CID 88692553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).