butoxycarbonylphosphonic acid

C5H11O5P — CID 13077923

IUPACbutoxycarbonylphosphonic acid
SMILESCCCCOC(=O)P(=O)(O)O
InChIInChI=1S/C5H11O5P/c1-2-3-4-10-5(6)11(7,8)9/h2-4H2,1H3,(H2,7,8,9)
InChIKeyWPYHMHBYDPHNGA-UHFFFAOYSA-N
MW182.11 g/mol
LogP1.10
Rot. Bonds4

About butoxycarbonylphosphonic acid

butoxycarbonylphosphonic acid (PubChem CID 13077923) has the molecular formula C5H11O5P and a molecular weight of 182.11 g/mol. Its IUPAC name is butoxycarbonylphosphonic acid.

Molecular Properties

Compound Namebutoxycarbonylphosphonic acid
PubChem CID13077923
Molecular FormulaC5H11O5P
Molecular Weight182.11 g/mol
Exact Mass182.03
IUPAC Namebutoxycarbonylphosphonic acid
SMILESCCCCOC(=O)P(=O)(O)O
InChIInChI=1S/C5H11O5P/c1-2-3-4-10-5(6)11(7,8)9/h2-4H2,1H3,(H2,7,8,9)
InChIKeyWPYHMHBYDPHNGA-UHFFFAOYSA-N
XLogP1.10
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.11
LogP ≤ 51.10
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'}

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Related Compounds

Phosphinecarboxylic acid, 1,1-diethoxy-, ethyl ester, 1-oxide
CID 65081
Phosphinecarboxylic acid, 1,1-diethoxy-, methyl ester, 1-oxide
CID 170573
(Ethoxycarbonyl)phosphonic acid
CID 73186
Ethoxy(ethoxycarbonyl)phosphinic acid
CID 511879
Phosphinecarboxylic acid, dihydroxy-, 1-methylethyl ester, oxide
CID 512084
Phosphinecarboxylic acid, dihydroxy-, propyl ester, oxide
CID 512085
Phosphinecarboxylic acid, butoxyhydroxy-, methyl ester, oxide
CID 512098
Phosphinecarboxylic acid, dimethoxy-, butyl ester, oxide
CID 512108
Phosphinecarboxylic acid, dibutoxy-, methyl ester, oxide
CID 512112
Disodium butoxycarbonylphosphonate
CID 13077922
Sodium butyl methoxycarbonylphosphonate
CID 23679406
Propoxymethylphosphonic acid
CID 21619743

Frequently Asked Questions

What is the IUPAC name of butoxycarbonylphosphonic acid?
The IUPAC name of butoxycarbonylphosphonic acid (CID 13077923) is butoxycarbonylphosphonic acid.
What is the SMILES notation for butoxycarbonylphosphonic acid?
The canonical SMILES for butoxycarbonylphosphonic acid is CCCCOC(=O)P(=O)(O)O.
What is the InChIKey of butoxycarbonylphosphonic acid?
The InChIKey is WPYHMHBYDPHNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11O5P/c1-2-3-4-10-5(6)11(7,8)9/h2-4H2,1H3,(H2,7,8,9).
What are the key properties of butoxycarbonylphosphonic acid?
butoxycarbonylphosphonic acid has a molecular weight of 182.11 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butoxycarbonylphosphonic acid is sourced from PubChem (CID 13077923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).