(1-ethoxy-4-ethyl-1-oxoheptan-4-yl)phosphonic acid

C11H23O5P — CID 87359133

IUPAC(1-ethoxy-4-ethyl-1-oxoheptan-4-yl)phosphonic acid
SMILESCCCC(CC)(CCC(=O)OCC)P(=O)(O)O
InChIInChI=1S/C11H23O5P/c1-4-8-11(5-2,17(13,14)15)9-7-10(12)16-6-3/h4-9H2,1-3H3,(H2,13,14,15)
InChIKeyCWFYXSIKGWPDRZ-UHFFFAOYSA-N
MW266.27 g/mol
LogP2.46
Rot. Bonds8

About (1-ethoxy-4-ethyl-1-oxoheptan-4-yl)phosphonic acid

(1-ethoxy-4-ethyl-1-oxoheptan-4-yl)phosphonic acid (PubChem CID 87359133) has the molecular formula C11H23O5P and a molecular weight of 266.27 g/mol. Its IUPAC name is (1-ethoxy-4-ethyl-1-oxoheptan-4-yl)phosphonic acid.

Molecular Properties

Compound Name(1-ethoxy-4-ethyl-1-oxoheptan-4-yl)phosphonic acid
PubChem CID87359133
Molecular FormulaC11H23O5P
Molecular Weight266.27 g/mol
Exact Mass266.13
IUPAC Name(1-ethoxy-4-ethyl-1-oxoheptan-4-yl)phosphonic acid
SMILESCCCC(CC)(CCC(=O)OCC)P(=O)(O)O
InChIInChI=1S/C11H23O5P/c1-4-8-11(5-2,17(13,14)15)9-7-10(12)16-6-3/h4-9H2,1-3H3,(H2,13,14,15)
InChIKeyCWFYXSIKGWPDRZ-UHFFFAOYSA-N
XLogP2.46
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-oxo-1-propoxy-4-propyloctan-4-yl)phosphonic acid
CID 87358687
3-(2-ethoxy-2-oxoethoxy)hexan-3-ylphosphonic acid
CID 22400721
ethyl 4-ethyl-4-phosphanylhexanoate
CID 174578933
ethyl 4-phosphoroso-4-propylheptanoate
CID 174690852
ethyl butanoate
CID 7762
ethyl (1,2-13C2)butanoate
CID 157463359
ethyl 4,4-dihydroxypentanoate
CID 123268886
tetraethyl propane-1,1,1,3-tetracarboxylate
CID 90920632
4-(2-butoxy-2-oxoethyl)octan-4-ylphosphonic acid
CID 87358108
ethyl 5-methyl-5-propyloctanoate
CID 134441351
5-propylnonan-5-ylphosphonic acid
CID 19438491
ethyl 5-amino-4,4-difluoro-5-oxopentanoate
CID 86647023

Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-4-ethyl-1-oxoheptan-4-yl)phosphonic acid?
The IUPAC name of (1-ethoxy-4-ethyl-1-oxoheptan-4-yl)phosphonic acid (CID 87359133) is (1-ethoxy-4-ethyl-1-oxoheptan-4-yl)phosphonic acid.
What is the SMILES notation for (1-ethoxy-4-ethyl-1-oxoheptan-4-yl)phosphonic acid?
The canonical SMILES for (1-ethoxy-4-ethyl-1-oxoheptan-4-yl)phosphonic acid is CCCC(CC)(CCC(=O)OCC)P(=O)(O)O.
What is the InChIKey of (1-ethoxy-4-ethyl-1-oxoheptan-4-yl)phosphonic acid?
The InChIKey is CWFYXSIKGWPDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23O5P/c1-4-8-11(5-2,17(13,14)15)9-7-10(12)16-6-3/h4-9H2,1-3H3,(H2,13,14,15).
What are the key properties of (1-ethoxy-4-ethyl-1-oxoheptan-4-yl)phosphonic acid?
(1-ethoxy-4-ethyl-1-oxoheptan-4-yl)phosphonic acid has a molecular weight of 266.27 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-4-ethyl-1-oxoheptan-4-yl)phosphonic acid is sourced from PubChem (CID 87359133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).