dibutoxyphosphorylmethylphosphonic acid

C9H22O6P2 — CID 57169344

IUPACdibutoxyphosphorylmethylphosphonic acid
SMILESCCCCOP(=O)(CP(=O)(O)O)OCCCC
InChIInChI=1S/C9H22O6P2/c1-3-5-7-14-17(13,9-16(10,11)12)15-8-6-4-2/h3-9H2,1-2H3,(H2,10,11,12)
InChIKeyPOBWSUPDHXUGMI-UHFFFAOYSA-N
MW288.22 g/mol
LogP2.95
Rot. Bonds10

About dibutoxyphosphorylmethylphosphonic acid

dibutoxyphosphorylmethylphosphonic acid (PubChem CID 57169344) has the molecular formula C9H22O6P2 and a molecular weight of 288.22 g/mol. Its IUPAC name is dibutoxyphosphorylmethylphosphonic acid.

Molecular Properties

Compound Namedibutoxyphosphorylmethylphosphonic acid
PubChem CID57169344
Molecular FormulaC9H22O6P2
Molecular Weight288.22 g/mol
Exact Mass288.09
IUPAC Namedibutoxyphosphorylmethylphosphonic acid
SMILESCCCCOP(=O)(CP(=O)(O)O)OCCCC
InChIInChI=1S/C9H22O6P2/c1-3-5-7-14-17(13,9-16(10,11)12)15-8-6-4-2/h3-9H2,1-2H3,(H2,10,11,12)
InChIKeyPOBWSUPDHXUGMI-UHFFFAOYSA-N
XLogP2.95
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dipropoxyphosphorylmethylphosphonic acid
CID 57255852
1-[dibutoxyphosphorylmethyl(methoxy)phosphoryl]oxybutane
CID 23044732
dibutyl hydrogen phosphate
CID 158586372
azane;butyl dihydrogen phosphate
CID 173333807
lithium;dibutyl hydrogen phosphate;hydride
CID 174759631
butoxy(ethyl)phosphinic acid
CID 71353007
azane;butyl dihydrogen phosphate;hydrochloride
CID 146307960
butyl heptyl hydrogen phosphate
CID 86151412
1-dibutoxyphosphoryloctacosane
CID 141204672
butyl phosphono hydrogen phosphate
CID 22278195
butyl dihydrogen phosphate;2-methylprop-1-ene
CID 162187619
1-[butoxy(butyl)phosphoryl]oxyheptane
CID 88847148

Frequently Asked Questions

What is the IUPAC name of dibutoxyphosphorylmethylphosphonic acid?
The IUPAC name of dibutoxyphosphorylmethylphosphonic acid (CID 57169344) is dibutoxyphosphorylmethylphosphonic acid.
What is the SMILES notation for dibutoxyphosphorylmethylphosphonic acid?
The canonical SMILES for dibutoxyphosphorylmethylphosphonic acid is CCCCOP(=O)(CP(=O)(O)O)OCCCC.
What is the InChIKey of dibutoxyphosphorylmethylphosphonic acid?
The InChIKey is POBWSUPDHXUGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22O6P2/c1-3-5-7-14-17(13,9-16(10,11)12)15-8-6-4-2/h3-9H2,1-2H3,(H2,10,11,12).
What are the key properties of dibutoxyphosphorylmethylphosphonic acid?
dibutoxyphosphorylmethylphosphonic acid has a molecular weight of 288.22 g/mol, XLogP of 2.95, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutoxyphosphorylmethylphosphonic acid is sourced from PubChem (CID 57169344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).