3-(2-ethoxy-2-oxoethoxy)hexan-3-ylphosphonic acid

C10H21O6P — CID 22400721

IUPAC3-(2-ethoxy-2-oxoethoxy)hexan-3-ylphosphonic acid
SMILESCCCC(CC)(OCC(=O)OCC)P(=O)(O)O
InChIInChI=1S/C10H21O6P/c1-4-7-10(5-2,17(12,13)14)16-8-9(11)15-6-3/h4-8H2,1-3H3,(H2,12,13,14)
InChIKeyCTZBKBUKSLVZJE-UHFFFAOYSA-N
MW268.25 g/mol
LogP1.65
Rot. Bonds8

About 3-(2-ethoxy-2-oxoethoxy)hexan-3-ylphosphonic acid

3-(2-ethoxy-2-oxoethoxy)hexan-3-ylphosphonic acid (PubChem CID 22400721) has the molecular formula C10H21O6P and a molecular weight of 268.25 g/mol. Its IUPAC name is 3-(2-ethoxy-2-oxoethoxy)hexan-3-ylphosphonic acid.

Molecular Properties

Compound Name3-(2-ethoxy-2-oxoethoxy)hexan-3-ylphosphonic acid
PubChem CID22400721
Molecular FormulaC10H21O6P
Molecular Weight268.25 g/mol
Exact Mass268.11
IUPAC Name3-(2-ethoxy-2-oxoethoxy)hexan-3-ylphosphonic acid
SMILESCCCC(CC)(OCC(=O)OCC)P(=O)(O)O
InChIInChI=1S/C10H21O6P/c1-4-7-10(5-2,17(12,13)14)16-8-9(11)15-6-3/h4-8H2,1-3H3,(H2,12,13,14)
InChIKeyCTZBKBUKSLVZJE-UHFFFAOYSA-N
XLogP1.65
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.25
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-ethoxy-4-ethyl-1-oxoheptan-4-yl)phosphonic acid
CID 87359133
7-ethoxycarbonyltridecan-7-ylphosphonic acid
CID 87376243
ethoxy-(2-ethoxy-2-oxoethyl)phosphinic acid
CID 3613986
ethyl 3-oxo-4-phosphonooxybutanoate
CID 132515992
ethyl 2-diethylphosphorylacetate
CID 564639
ethyl 3-tert-butyl-3-methylhexanoate
CID 134987959
(1-ethoxy-2-methyl-1-oxobutan-2-yl)phosphonic acid
CID 22616007
dodecyl-(2-ethoxy-2-oxoethyl)phosphinic acid
CID 44606055
(2-ethoxy-2-oxoethyl) propanoate
CID 13301802
CID 172843337
CID 172843337
ethoxyethane;bis(ethyl 2-ethoxyacetate)
CID 160643191
[1-amino-2-(hydroxymethyl)-1-oxopentan-2-yl]phosphonic acid
CID 88816768

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxy-2-oxoethoxy)hexan-3-ylphosphonic acid?
The IUPAC name of 3-(2-ethoxy-2-oxoethoxy)hexan-3-ylphosphonic acid (CID 22400721) is 3-(2-ethoxy-2-oxoethoxy)hexan-3-ylphosphonic acid.
What is the SMILES notation for 3-(2-ethoxy-2-oxoethoxy)hexan-3-ylphosphonic acid?
The canonical SMILES for 3-(2-ethoxy-2-oxoethoxy)hexan-3-ylphosphonic acid is CCCC(CC)(OCC(=O)OCC)P(=O)(O)O.
What is the InChIKey of 3-(2-ethoxy-2-oxoethoxy)hexan-3-ylphosphonic acid?
The InChIKey is CTZBKBUKSLVZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21O6P/c1-4-7-10(5-2,17(12,13)14)16-8-9(11)15-6-3/h4-8H2,1-3H3,(H2,12,13,14).
What are the key properties of 3-(2-ethoxy-2-oxoethoxy)hexan-3-ylphosphonic acid?
3-(2-ethoxy-2-oxoethoxy)hexan-3-ylphosphonic acid has a molecular weight of 268.25 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxy-2-oxoethoxy)hexan-3-ylphosphonic acid is sourced from PubChem (CID 22400721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).