[1-(dioctylamino)-1-oxodecan-2-yl]phosphonic acid

C26H54NO4P — CID 118059914

IUPAC[1-(dioctylamino)-1-oxodecan-2-yl]phosphonic acid
SMILESCCCCCCCCC(C(=O)N(CCCCCCCC)CCCCCCCC)P(=O)(O)O
InChIInChI=1S/C26H54NO4P/c1-4-7-10-13-16-19-22-25(32(29,30)31)26(28)27(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h25H,4-24H2,1-3H3,(H2,29,30,31)
InChIKeyAESIIDRATUVPGH-UHFFFAOYSA-N
MW475.70 g/mol
LogP7.83
Rot. Bonds23

About [1-(dioctylamino)-1-oxodecan-2-yl]phosphonic acid

[1-(dioctylamino)-1-oxodecan-2-yl]phosphonic acid (PubChem CID 118059914) has the molecular formula C26H54NO4P and a molecular weight of 475.70 g/mol. Its IUPAC name is [1-(dioctylamino)-1-oxodecan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[1-(dioctylamino)-1-oxodecan-2-yl]phosphonic acid
PubChem CID118059914
Molecular FormulaC26H54NO4P
Molecular Weight475.70 g/mol
Exact Mass475.38
IUPAC Name[1-(dioctylamino)-1-oxodecan-2-yl]phosphonic acid
SMILESCCCCCCCCC(C(=O)N(CCCCCCCC)CCCCCCCC)P(=O)(O)O
InChIInChI=1S/C26H54NO4P/c1-4-7-10-13-16-19-22-25(32(29,30)31)26(28)27(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h25H,4-24H2,1-3H3,(H2,29,30,31)
InChIKeyAESIIDRATUVPGH-UHFFFAOYSA-N
XLogP7.83
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.70
LogP ≤ 57.83
H-Bond Donors ≤ 52
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

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2,2-dichloro-N,N-dihexylacetamide
CID 533320
decan-2-ylphosphonic acid
CID 22076607
heptadecan-2-ylphosphonic acid
CID 86620819
octan-2-ylphosphonic acid
CID 18365588
2-amino-N,N-dihexylpropanamide
CID 54872127
2-chloro-N,N-dihexylpropanamide
CID 533081
2-dodecyl-N,N-dihexylbutanediamide
CID 139888194
(2R)-2-amino-N,N-dipentylpentanamide
CID 93372351
(2R,3R)-N,N,N',N'-tetrahexyl-2,3-dimethoxybutanediamide
CID 11420901

Frequently Asked Questions

What is the IUPAC name of [1-(dioctylamino)-1-oxodecan-2-yl]phosphonic acid?
The IUPAC name of [1-(dioctylamino)-1-oxodecan-2-yl]phosphonic acid (CID 118059914) is [1-(dioctylamino)-1-oxodecan-2-yl]phosphonic acid.
What is the SMILES notation for [1-(dioctylamino)-1-oxodecan-2-yl]phosphonic acid?
The canonical SMILES for [1-(dioctylamino)-1-oxodecan-2-yl]phosphonic acid is CCCCCCCCC(C(=O)N(CCCCCCCC)CCCCCCCC)P(=O)(O)O.
What is the InChIKey of [1-(dioctylamino)-1-oxodecan-2-yl]phosphonic acid?
The InChIKey is AESIIDRATUVPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54NO4P/c1-4-7-10-13-16-19-22-25(32(29,30)31)26(28)27(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h25H,4-24H2,1-3H3,(H2,29,30,31).
What are the key properties of [1-(dioctylamino)-1-oxodecan-2-yl]phosphonic acid?
[1-(dioctylamino)-1-oxodecan-2-yl]phosphonic acid has a molecular weight of 475.70 g/mol, XLogP of 7.83, 23 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(dioctylamino)-1-oxodecan-2-yl]phosphonic acid is sourced from PubChem (CID 118059914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).