3-ethylicosan-3-ylphosphonic acid

C22H47O3P — CID 146503819

IUPAC3-ethylicosan-3-ylphosphonic acid
SMILESCCCCCCCCCCCCCCCCCC(CC)(CC)P(=O)(O)O
InChIInChI=1S/C22H47O3P/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(5-2,6-3)26(23,24)25/h4-21H2,1-3H3,(H2,23,24,25)
InChIKeyFXGOFKQCGLFEMT-UHFFFAOYSA-N
MW390.59 g/mol
LogP7.98
Rot. Bonds19

About 3-ethylicosan-3-ylphosphonic acid

3-ethylicosan-3-ylphosphonic acid (PubChem CID 146503819) has the molecular formula C22H47O3P and a molecular weight of 390.59 g/mol. Its IUPAC name is 3-ethylicosan-3-ylphosphonic acid.

Molecular Properties

Compound Name3-ethylicosan-3-ylphosphonic acid
PubChem CID146503819
Molecular FormulaC22H47O3P
Molecular Weight390.59 g/mol
Exact Mass390.33
IUPAC Name3-ethylicosan-3-ylphosphonic acid
SMILESCCCCCCCCCCCCCCCCCC(CC)(CC)P(=O)(O)O
InChIInChI=1S/C22H47O3P/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(5-2,6-3)26(23,24)25/h4-21H2,1-3H3,(H2,23,24,25)
InChIKeyFXGOFKQCGLFEMT-UHFFFAOYSA-N
XLogP7.98
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.59
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

3-ethyldecan-3-ylphosphonic acid
CID 20522343
8-heptylpentacosan-8-ylphosphonic acid
CID 151553369
1-diethoxyphosphoryloctadecane;3-ethylicosan-3-ylphosphonic acid
CID 157333830
3-ethyldecan-3-yl-dioxido-oxo-λ5-phosphane
CID 20522342
5-propylnonan-5-ylphosphonic acid
CID 19438491
4-chlorobenzenethiol;3-ethyloctan-3-ylphosphonic acid;methane
CID 160953319
2-phosphonononan-2-ylphosphonic acid
CID 141214497
8-methylpentadecan-8-ylphosphonic acid
CID 134232288
(1-hydroxy-1-phosphonohenicosyl)phosphonic acid
CID 57218930
5,5-dibutylhexadecane;phosphoric acid
CID 175353536
dodecane;phosphoric acid
CID 88801558
tetrasodium;hydride;tetrakis((1-hydroxy-1-phosphonononyl)phosphonic acid)
CID 173412899

Frequently Asked Questions

What is the IUPAC name of 3-ethylicosan-3-ylphosphonic acid?
The IUPAC name of 3-ethylicosan-3-ylphosphonic acid (CID 146503819) is 3-ethylicosan-3-ylphosphonic acid.
What is the SMILES notation for 3-ethylicosan-3-ylphosphonic acid?
The canonical SMILES for 3-ethylicosan-3-ylphosphonic acid is CCCCCCCCCCCCCCCCCC(CC)(CC)P(=O)(O)O.
What is the InChIKey of 3-ethylicosan-3-ylphosphonic acid?
The InChIKey is FXGOFKQCGLFEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H47O3P/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(5-2,6-3)26(23,24)25/h4-21H2,1-3H3,(H2,23,24,25).
What are the key properties of 3-ethylicosan-3-ylphosphonic acid?
3-ethylicosan-3-ylphosphonic acid has a molecular weight of 390.59 g/mol, XLogP of 7.98, 19 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylicosan-3-ylphosphonic acid is sourced from PubChem (CID 146503819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).