[2-(octylamino)-2-oxoethyl]phosphonic acid

C10H22NO4P — CID 22748651

IUPAC[2-(octylamino)-2-oxoethyl]phosphonic acid
SMILESCCCCCCCCNC(=O)CP(=O)(O)O
InChIInChI=1S/C10H22NO4P/c1-2-3-4-5-6-7-8-11-10(12)9-16(13,14)15/h2-9H2,1H3,(H,11,12)(H2,13,14,15)
InChIKeyMKRNGUDVOWSJDL-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.64
Rot. Bonds9

About [2-(octylamino)-2-oxoethyl]phosphonic acid

[2-(octylamino)-2-oxoethyl]phosphonic acid (PubChem CID 22748651) has the molecular formula C10H22NO4P and a molecular weight of 251.26 g/mol. Its IUPAC name is [2-(octylamino)-2-oxoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-(octylamino)-2-oxoethyl]phosphonic acid
PubChem CID22748651
Molecular FormulaC10H22NO4P
Molecular Weight251.26 g/mol
Exact Mass251.13
IUPAC Name[2-(octylamino)-2-oxoethyl]phosphonic acid
SMILESCCCCCCCCNC(=O)CP(=O)(O)O
InChIInChI=1S/C10H22NO4P/c1-2-3-4-5-6-7-8-11-10(12)9-16(13,14)15/h2-9H2,1H3,(H,11,12)(H2,13,14,15)
InChIKeyMKRNGUDVOWSJDL-UHFFFAOYSA-N
XLogP1.64
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.64
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of [2-(octylamino)-2-oxoethyl]phosphonic acid?
The IUPAC name of [2-(octylamino)-2-oxoethyl]phosphonic acid (CID 22748651) is [2-(octylamino)-2-oxoethyl]phosphonic acid.
What is the SMILES notation for [2-(octylamino)-2-oxoethyl]phosphonic acid?
The canonical SMILES for [2-(octylamino)-2-oxoethyl]phosphonic acid is CCCCCCCCNC(=O)CP(=O)(O)O.
What is the InChIKey of [2-(octylamino)-2-oxoethyl]phosphonic acid?
The InChIKey is MKRNGUDVOWSJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22NO4P/c1-2-3-4-5-6-7-8-11-10(12)9-16(13,14)15/h2-9H2,1H3,(H,11,12)(H2,13,14,15).
What are the key properties of [2-(octylamino)-2-oxoethyl]phosphonic acid?
[2-(octylamino)-2-oxoethyl]phosphonic acid has a molecular weight of 251.26 g/mol, XLogP of 1.64, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(octylamino)-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 22748651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).