butoxy(methoxycarbonyl)phosphinic acid

C6H13O5P — CID 512098

IUPACbutoxy(methoxycarbonyl)phosphinic acid
SMILESCCCCOP(=O)(O)C(=O)OC
InChIInChI=1S/C6H13O5P/c1-3-4-5-11-12(8,9)6(7)10-2/h3-5H2,1-2H3,(H,8,9)
InChIKeyLDJCFVZYDHCLPE-UHFFFAOYSA-N
MW196.14 g/mol
LogP1.75
Rot. Bonds5

About butoxy(methoxycarbonyl)phosphinic acid

butoxy(methoxycarbonyl)phosphinic acid (PubChem CID 512098) has the molecular formula C6H13O5P and a molecular weight of 196.14 g/mol. Its IUPAC name is butoxy(methoxycarbonyl)phosphinic acid.

Molecular Properties

Compound Namebutoxy(methoxycarbonyl)phosphinic acid
PubChem CID512098
Molecular FormulaC6H13O5P
Molecular Weight196.14 g/mol
Exact Mass196.05
IUPAC Namebutoxy(methoxycarbonyl)phosphinic acid
SMILESCCCCOP(=O)(O)C(=O)OC
InChIInChI=1S/C6H13O5P/c1-3-4-5-11-12(8,9)6(7)10-2/h3-5H2,1-2H3,(H,8,9)
InChIKeyLDJCFVZYDHCLPE-UHFFFAOYSA-N
XLogP1.75
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.14
LogP ≤ 51.75
H-Bond Donors ≤ 51
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

Phosphinecarboxylic acid, 1,1-diethoxy-, ethyl ester, 1-oxide
CID 65081
Phosphinecarboxylic acid, 1,1-diethoxy-, methyl ester, 1-oxide
CID 170573
Butyl hydrogen acetylphosphonate
CID 76685170
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, dimethoxy-, 1-methylethyl ester, oxide
CID 512107
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
Ethyl sodium (ethoxycarbonyl)phosphonate
CID 23679407

Frequently Asked Questions

What is the IUPAC name of butoxy(methoxycarbonyl)phosphinic acid?
The IUPAC name of butoxy(methoxycarbonyl)phosphinic acid (CID 512098) is butoxy(methoxycarbonyl)phosphinic acid.
What is the SMILES notation for butoxy(methoxycarbonyl)phosphinic acid?
The canonical SMILES for butoxy(methoxycarbonyl)phosphinic acid is CCCCOP(=O)(O)C(=O)OC.
What is the InChIKey of butoxy(methoxycarbonyl)phosphinic acid?
The InChIKey is LDJCFVZYDHCLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O5P/c1-3-4-5-11-12(8,9)6(7)10-2/h3-5H2,1-2H3,(H,8,9).
What are the key properties of butoxy(methoxycarbonyl)phosphinic acid?
butoxy(methoxycarbonyl)phosphinic acid has a molecular weight of 196.14 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butoxy(methoxycarbonyl)phosphinic acid is sourced from PubChem (CID 512098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).