[1-(2-ethylbutoxy)-1-oxopropan-2-yl]oxyphosphonamidic acid

C9H20NO5P — CID 166731877

IUPAC[1-(2-ethylbutoxy)-1-oxopropan-2-yl]oxyphosphonamidic acid
SMILESCCC(CC)COC(=O)C(C)OP(N)(=O)O
InChIInChI=1S/C9H20NO5P/c1-4-8(5-2)6-14-9(11)7(3)15-16(10,12)13/h7-8H,4-6H2,1-3H3,(H3,10,12,13)
InChIKeyHEOTZRKIYRKKOZ-UHFFFAOYSA-N
MW253.23 g/mol
LogP1.43
Rot. Bonds7

About [1-(2-ethylbutoxy)-1-oxopropan-2-yl]oxyphosphonamidic acid

[1-(2-ethylbutoxy)-1-oxopropan-2-yl]oxyphosphonamidic acid (PubChem CID 166731877) has the molecular formula C9H20NO5P and a molecular weight of 253.23 g/mol. Its IUPAC name is [1-(2-ethylbutoxy)-1-oxopropan-2-yl]oxyphosphonamidic acid.

Molecular Properties

Compound Name[1-(2-ethylbutoxy)-1-oxopropan-2-yl]oxyphosphonamidic acid
PubChem CID166731877
Molecular FormulaC9H20NO5P
Molecular Weight253.23 g/mol
Exact Mass253.11
IUPAC Name[1-(2-ethylbutoxy)-1-oxopropan-2-yl]oxyphosphonamidic acid
SMILESCCC(CC)COC(=O)C(C)OP(N)(=O)O
InChIInChI=1S/C9H20NO5P/c1-4-8(5-2)6-14-9(11)7(3)15-16(10,12)13/h7-8H,4-6H2,1-3H3,(H3,10,12,13)
InChIKeyHEOTZRKIYRKKOZ-UHFFFAOYSA-N
XLogP1.43
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2-ethylbutoxy)-1-oxopropan-2-yl]oxyphosphonamidic acid?
The IUPAC name of [1-(2-ethylbutoxy)-1-oxopropan-2-yl]oxyphosphonamidic acid (CID 166731877) is [1-(2-ethylbutoxy)-1-oxopropan-2-yl]oxyphosphonamidic acid.
What is the SMILES notation for [1-(2-ethylbutoxy)-1-oxopropan-2-yl]oxyphosphonamidic acid?
The canonical SMILES for [1-(2-ethylbutoxy)-1-oxopropan-2-yl]oxyphosphonamidic acid is CCC(CC)COC(=O)C(C)OP(N)(=O)O.
What is the InChIKey of [1-(2-ethylbutoxy)-1-oxopropan-2-yl]oxyphosphonamidic acid?
The InChIKey is HEOTZRKIYRKKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20NO5P/c1-4-8(5-2)6-14-9(11)7(3)15-16(10,12)13/h7-8H,4-6H2,1-3H3,(H3,10,12,13).
What are the key properties of [1-(2-ethylbutoxy)-1-oxopropan-2-yl]oxyphosphonamidic acid?
[1-(2-ethylbutoxy)-1-oxopropan-2-yl]oxyphosphonamidic acid has a molecular weight of 253.23 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-ethylbutoxy)-1-oxopropan-2-yl]oxyphosphonamidic acid is sourced from PubChem (CID 166731877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).