acetyl(butoxy)phosphinic acid

C6H13O4P — CID 76685170

IUPACacetyl(butoxy)phosphinic acid
SMILESCCCCOP(=O)(O)C(C)=O
InChIInChI=1S/C6H13O4P/c1-3-4-5-10-11(8,9)6(2)7/h3-5H2,1-2H3,(H,8,9)
InChIKeyJGFBWABEUCASTP-UHFFFAOYSA-N
MW180.14 g/mol
LogP1.53
Rot. Bonds5

About acetyl(butoxy)phosphinic acid

acetyl(butoxy)phosphinic acid (PubChem CID 76685170) has the molecular formula C6H13O4P and a molecular weight of 180.14 g/mol. Its IUPAC name is acetyl(butoxy)phosphinic acid.

Molecular Properties

Compound Nameacetyl(butoxy)phosphinic acid
PubChem CID76685170
Molecular FormulaC6H13O4P
Molecular Weight180.14 g/mol
Exact Mass180.06
IUPAC Nameacetyl(butoxy)phosphinic acid
SMILESCCCCOP(=O)(O)C(C)=O
InChIInChI=1S/C6H13O4P/c1-3-4-5-10-11(8,9)6(2)7/h3-5H2,1-2H3,(H,8,9)
InChIKeyJGFBWABEUCASTP-UHFFFAOYSA-N
XLogP1.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.14
LogP ≤ 51.53
H-Bond Donors ≤ 51
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

Monobutyl phosphate
CID 15389
Dipropyl phosphate
CID 74544
Phosphonic acid, monobutyl ester
CID 6327918
Butyl methylphosphinate
CID 10877172
Butyl methylphosphonate
CID 12459492
Diethyl acetylphosphonate
CID 522997
Dimethyl acetylphosphonate
CID 2785315
Acid butyl phosphate
CID 22600852
Acetyl(ethoxy)phosphinic acid
CID 20532313
Lithium acetyl(butoxy)phosphinate
CID 90667332
Phosphoric acid, monobutyl ester, potassium salt (1:1)
CID 23672342
Lithium acetyl(ethoxy)phosphinate
CID 90667331

Frequently Asked Questions

What is the IUPAC name of acetyl(butoxy)phosphinic acid?
The IUPAC name of acetyl(butoxy)phosphinic acid (CID 76685170) is acetyl(butoxy)phosphinic acid.
What is the SMILES notation for acetyl(butoxy)phosphinic acid?
The canonical SMILES for acetyl(butoxy)phosphinic acid is CCCCOP(=O)(O)C(C)=O.
What is the InChIKey of acetyl(butoxy)phosphinic acid?
The InChIKey is JGFBWABEUCASTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O4P/c1-3-4-5-10-11(8,9)6(2)7/h3-5H2,1-2H3,(H,8,9).
What are the key properties of acetyl(butoxy)phosphinic acid?
acetyl(butoxy)phosphinic acid has a molecular weight of 180.14 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl(butoxy)phosphinic acid is sourced from PubChem (CID 76685170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).