butylphosphanium diacetate

C12H30O4P2 — CID 172711940

IUPACbutylphosphanium diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CCCC[PH3+].CCCC[PH3+]
InChIInChI=1S/2C4H11P.2C2H4O2/c2*1-2-3-4-5;2*1-2(3)4/h2*2-5H2,1H3;2*1H3,(H,3,4)
InChIKeyFJCGRLZDYNNKIF-UHFFFAOYSA-N
MW300.32 g/mol
LogP0.30
Rot. Bonds4

About butylphosphanium diacetate

butylphosphanium diacetate (PubChem CID 172711940) has the molecular formula C12H30O4P2 and a molecular weight of 300.32 g/mol. Its IUPAC name is butylphosphanium diacetate.

Molecular Properties

Compound Namebutylphosphanium diacetate
PubChem CID172711940
Molecular FormulaC12H30O4P2
Molecular Weight300.32 g/mol
Exact Mass300.16
IUPAC Namebutylphosphanium diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CCCC[PH3+].CCCC[PH3+]
InChIInChI=1S/2C4H11P.2C2H4O2/c2*1-2-3-4-5;2*1-2(3)4/h2*2-5H2,1H3;2*1H3,(H,3,4)
InChIKeyFJCGRLZDYNNKIF-UHFFFAOYSA-N
XLogP0.30
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butylphosphanium acetate
CID 18551477
zinc;hexane;diacetate
CID 174575867
sodium;octan-1-ol;acetate
CID 175533805
decane-1-thiol acetate
CID 22212628
dodecanoate;tin(2+);acetate
CID 157367656
ethane;hexane;dicarbonate;hydrate
CID 18475207
tris(butan-1-olate);tin(4+);acetate
CID 170841293
CID 23623890
CID 23623890
octadecanoate
CID 3033836
bis(octadecanoate);platinum(2+)
CID 87233709
hexane;methanol;propan-2-one
CID 174562588
magnesium;acetic acid;octadecanoate;acetate
CID 175591716

Frequently Asked Questions

What is the IUPAC name of butylphosphanium diacetate?
The IUPAC name of butylphosphanium diacetate (CID 172711940) is butylphosphanium diacetate.
What is the SMILES notation for butylphosphanium diacetate?
The canonical SMILES for butylphosphanium diacetate is CC(=O)[O-].CC(=O)[O-].CCCC[PH3+].CCCC[PH3+].
What is the InChIKey of butylphosphanium diacetate?
The InChIKey is FJCGRLZDYNNKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H11P.2C2H4O2/c2*1-2-3-4-5;2*1-2(3)4/h2*2-5H2,1H3;2*1H3,(H,3,4).
What are the key properties of butylphosphanium diacetate?
butylphosphanium diacetate has a molecular weight of 300.32 g/mol, XLogP of 0.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butylphosphanium diacetate is sourced from PubChem (CID 172711940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).