1-phosphonoicosylphosphonic acid

C20H44O6P2 — CID 139609780

IUPAC1-phosphonoicosylphosphonic acid
SMILESCCCCCCCCCCCCCCCCCCCC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C20H44O6P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(27(21,22)23)28(24,25)26/h20H,2-19H2,1H3,(H2,21,22,23)(H2,24,25,26)
InChIKeyASTKTJFQFQNGPZ-UHFFFAOYSA-N
MW442.51 g/mol
LogP6.71
Rot. Bonds20

About 1-phosphonoicosylphosphonic acid

1-phosphonoicosylphosphonic acid (PubChem CID 139609780) has the molecular formula C20H44O6P2 and a molecular weight of 442.51 g/mol. Its IUPAC name is 1-phosphonoicosylphosphonic acid.

Molecular Properties

Compound Name1-phosphonoicosylphosphonic acid
PubChem CID139609780
Molecular FormulaC20H44O6P2
Molecular Weight442.51 g/mol
Exact Mass442.26
IUPAC Name1-phosphonoicosylphosphonic acid
SMILESCCCCCCCCCCCCCCCCCCCC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C20H44O6P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(27(21,22)23)28(24,25)26/h20H,2-19H2,1H3,(H2,21,22,23)(H2,24,25,26)
InChIKeyASTKTJFQFQNGPZ-UHFFFAOYSA-N
XLogP6.71
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.51
LogP ≤ 56.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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

1-phosphonododecylphosphonic acid
CID 6454178
1-[hydroxy(methyl)phosphoryl]undecylphosphonic acid
CID 21054126
1,12,12-triphosphonododecylphosphonic acid
CID 175021519
1-[hydroxy(undecan-2-yl)phosphoryl]hexylphosphonic acid
CID 91604537
CID 173084033
CID 173084033
2,2-diphosphonoethyl-dimethyl-octylphosphanium
CID 25023873
decan-2-ylphosphonic acid
CID 22076607
heptadecan-2-ylphosphonic acid
CID 86620819
hexatriacontan-18-ylphosphonic acid;neodymium
CID 159988610
octan-2-ylphosphonic acid
CID 18365588
(12-hydroxy-1-phosphonododecyl)phosphonic acid
CID 18962773
nonan-3-ylphosphonic acid
CID 151472369

Frequently Asked Questions

What is the IUPAC name of 1-phosphonoicosylphosphonic acid?
The IUPAC name of 1-phosphonoicosylphosphonic acid (CID 139609780) is 1-phosphonoicosylphosphonic acid.
What is the SMILES notation for 1-phosphonoicosylphosphonic acid?
The canonical SMILES for 1-phosphonoicosylphosphonic acid is CCCCCCCCCCCCCCCCCCCC(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of 1-phosphonoicosylphosphonic acid?
The InChIKey is ASTKTJFQFQNGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H44O6P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(27(21,22)23)28(24,25)26/h20H,2-19H2,1H3,(H2,21,22,23)(H2,24,25,26).
What are the key properties of 1-phosphonoicosylphosphonic acid?
1-phosphonoicosylphosphonic acid has a molecular weight of 442.51 g/mol, XLogP of 6.71, 20 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phosphonoicosylphosphonic acid is sourced from PubChem (CID 139609780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).