4-(2-butoxy-2-oxoethyl)octan-4-ylphosphonic acid

C14H29O5P — CID 87358108

IUPAC4-(2-butoxy-2-oxoethyl)octan-4-ylphosphonic acid
SMILESCCCCOC(=O)CC(CCC)(CCCC)P(=O)(O)O
InChIInChI=1S/C14H29O5P/c1-4-7-10-14(9-6-3,20(16,17)18)12-13(15)19-11-8-5-2/h4-12H2,1-3H3,(H2,16,17,18)
InChIKeyPLFJQLOKIPLUQG-UHFFFAOYSA-N
MW308.36 g/mol
LogP3.63
Rot. Bonds11

About 4-(2-butoxy-2-oxoethyl)octan-4-ylphosphonic acid

4-(2-butoxy-2-oxoethyl)octan-4-ylphosphonic acid (PubChem CID 87358108) has the molecular formula C14H29O5P and a molecular weight of 308.36 g/mol. Its IUPAC name is 4-(2-butoxy-2-oxoethyl)octan-4-ylphosphonic acid.

Molecular Properties

Compound Name4-(2-butoxy-2-oxoethyl)octan-4-ylphosphonic acid
PubChem CID87358108
Molecular FormulaC14H29O5P
Molecular Weight308.36 g/mol
Exact Mass308.18
IUPAC Name4-(2-butoxy-2-oxoethyl)octan-4-ylphosphonic acid
SMILESCCCCOC(=O)CC(CCC)(CCCC)P(=O)(O)O
InChIInChI=1S/C14H29O5P/c1-4-7-10-14(9-6-3,20(16,17)18)12-13(15)19-11-8-5-2/h4-12H2,1-3H3,(H2,16,17,18)
InChIKeyPLFJQLOKIPLUQG-UHFFFAOYSA-N
XLogP3.63
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2-butoxy-2-oxoethyl)octan-4-ylphosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-oxo-1-propoxy-4-propyloctan-4-yl)phosphonic acid
CID 87358687
(1-butoxy-3-methyl-1-oxoheptan-3-yl)phosphonic acid
CID 87358970
5-propylnonan-5-ylphosphonic acid
CID 19438491
butyl 3,3-dibutylheptanoate
CID 87595371
butyl 3-hydroxy-3-methylbutanoate
CID 54482919
butyl 3,3-dihydroxybutanoate
CID 166790981
butyl 3-carboxyoxy-3-methylbutanoate
CID 88926419
(2-butoxy-2-oxoethyl)-ethylphosphinic acid
CID 141259746
2,2-diamino-4-butoxy-4-oxobutanoic acid
CID 18364598
(3-butoxy-3-oxopropyl)phosphonic acid
CID 87359491
8-heptylpentacosan-8-ylphosphonic acid
CID 151553369
butyl 2-butyl-2-(sulfanylmethyl)hexanoate
CID 175260978

Frequently Asked Questions

What is the IUPAC name of 4-(2-butoxy-2-oxoethyl)octan-4-ylphosphonic acid?
The IUPAC name of 4-(2-butoxy-2-oxoethyl)octan-4-ylphosphonic acid (CID 87358108) is 4-(2-butoxy-2-oxoethyl)octan-4-ylphosphonic acid.
What is the SMILES notation for 4-(2-butoxy-2-oxoethyl)octan-4-ylphosphonic acid?
The canonical SMILES for 4-(2-butoxy-2-oxoethyl)octan-4-ylphosphonic acid is CCCCOC(=O)CC(CCC)(CCCC)P(=O)(O)O.
What is the InChIKey of 4-(2-butoxy-2-oxoethyl)octan-4-ylphosphonic acid?
The InChIKey is PLFJQLOKIPLUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29O5P/c1-4-7-10-14(9-6-3,20(16,17)18)12-13(15)19-11-8-5-2/h4-12H2,1-3H3,(H2,16,17,18).
What are the key properties of 4-(2-butoxy-2-oxoethyl)octan-4-ylphosphonic acid?
4-(2-butoxy-2-oxoethyl)octan-4-ylphosphonic acid has a molecular weight of 308.36 g/mol, XLogP of 3.63, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-butoxy-2-oxoethyl)octan-4-ylphosphonic acid is sourced from PubChem (CID 87358108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).