1-diethoxyphosphoryloctadecane;3-ethylicosan-3-ylphosphonic acid

C44H94O6P2 — CID 157333830

IUPAC1-diethoxyphosphoryloctadecane;3-ethylicosan-3-ylphosphonic acid
SMILESCCCCCCCCCCCCCCCCCC(CC)(CC)P(=O)(O)O.CCCCCCCCCCCCCCCCCCP(=O)(OCC)OCC
InChIInChI=1S/2C22H47O3P/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(23,24-5-2)25-6-3;1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(5-2,6-3)26(23,24)25/h4-22H2,1-3H3;4-21H2,1-3H3,(H2,23,24,25)
InChIKeyBFPGOLXYWPADCO-UHFFFAOYSA-N
MW781.18 g/mol
LogP16.50
Rot. Bonds40

About 1-diethoxyphosphoryloctadecane;3-ethylicosan-3-ylphosphonic acid

1-diethoxyphosphoryloctadecane;3-ethylicosan-3-ylphosphonic acid (PubChem CID 157333830) has the molecular formula C44H94O6P2 and a molecular weight of 781.18 g/mol. Its IUPAC name is 1-diethoxyphosphoryloctadecane;3-ethylicosan-3-ylphosphonic acid.

Molecular Properties

Compound Name1-diethoxyphosphoryloctadecane;3-ethylicosan-3-ylphosphonic acid
PubChem CID157333830
Molecular FormulaC44H94O6P2
Molecular Weight781.18 g/mol
Exact Mass780.65
IUPAC Name1-diethoxyphosphoryloctadecane;3-ethylicosan-3-ylphosphonic acid
SMILESCCCCCCCCCCCCCCCCCC(CC)(CC)P(=O)(O)O.CCCCCCCCCCCCCCCCCCP(=O)(OCC)OCC
InChIInChI=1S/2C22H47O3P/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(23,24-5-2)25-6-3;1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(5-2,6-3)26(23,24)25/h4-22H2,1-3H3;4-21H2,1-3H3,(H2,23,24,25)
InChIKeyBFPGOLXYWPADCO-UHFFFAOYSA-N
XLogP16.50
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds40
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.18
LogP ≤ 516.50
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

3-ethyldecan-3-ylphosphonic acid
CID 20522343
3-ethylicosan-3-ylphosphonic acid
CID 146503819
1-diethoxyphosphoryldecane
CID 2773697
1-diethoxyphosphorylundecane
CID 57360026
8-heptylpentacosan-8-ylphosphonic acid
CID 151553369
8-diethoxyphosphoryloctan-1-ol
CID 10515886
3-ethyldecan-3-yl-dioxido-oxo-λ5-phosphane
CID 20522342
1-dimethoxyphosphoryloctadecane;2-methylnonadecan-2-ylphosphonic acid
CID 175774191
butane;ethoxy(hexyl)phosphinic acid
CID 174841560
1-dihexoxyphosphoryltetradecane
CID 151638840
1-dioctoxyphosphoryldecane
CID 141369437
1-didecoxyphosphoryltetradecane
CID 151616748

Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphoryloctadecane;3-ethylicosan-3-ylphosphonic acid?
The IUPAC name of 1-diethoxyphosphoryloctadecane;3-ethylicosan-3-ylphosphonic acid (CID 157333830) is 1-diethoxyphosphoryloctadecane;3-ethylicosan-3-ylphosphonic acid.
What is the SMILES notation for 1-diethoxyphosphoryloctadecane;3-ethylicosan-3-ylphosphonic acid?
The canonical SMILES for 1-diethoxyphosphoryloctadecane;3-ethylicosan-3-ylphosphonic acid is CCCCCCCCCCCCCCCCCC(CC)(CC)P(=O)(O)O.CCCCCCCCCCCCCCCCCCP(=O)(OCC)OCC.
What is the InChIKey of 1-diethoxyphosphoryloctadecane;3-ethylicosan-3-ylphosphonic acid?
The InChIKey is BFPGOLXYWPADCO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H47O3P/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(23,24-5-2)25-6-3;1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(5-2,6-3)26(23,24)25/h4-22H2,1-3H3;4-21H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-diethoxyphosphoryloctadecane;3-ethylicosan-3-ylphosphonic acid?
1-diethoxyphosphoryloctadecane;3-ethylicosan-3-ylphosphonic acid has a molecular weight of 781.18 g/mol, XLogP of 16.50, 40 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryloctadecane;3-ethylicosan-3-ylphosphonic acid is sourced from PubChem (CID 157333830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).