acetic acid;ethyl(trioctyl)phosphanium;phosphane

C28H63O2P2+ — CID 174682784

IUPACacetic acid;ethyl(trioctyl)phosphanium;phosphane
SMILESCC(=O)O.CCCCCCCC[P+](CC)(CCCCCCCC)CCCCCCCC.P
InChIInChI=1S/C26H56P.C2H4O2.H3P/c1-5-9-12-15-18-21-24-27(8-4,25-22-19-16-13-10-6-2)26-23-20-17-14-11-7-3;1-2(3)4;/h5-26H2,1-4H3;1H3,(H,3,4);1H3/q+1;;
InChIKeyVGDYTBKZZFLHGN-UHFFFAOYSA-N
MW493.76 g/mol
LogP10.25
Rot. Bonds22

About acetic acid;ethyl(trioctyl)phosphanium;phosphane

acetic acid;ethyl(trioctyl)phosphanium;phosphane (PubChem CID 174682784) has the molecular formula C28H63O2P2+ and a molecular weight of 493.76 g/mol. Its IUPAC name is acetic acid;ethyl(trioctyl)phosphanium;phosphane.

Molecular Properties

Compound Nameacetic acid;ethyl(trioctyl)phosphanium;phosphane
PubChem CID174682784
Molecular FormulaC28H63O2P2+
Molecular Weight493.76 g/mol
Exact Mass493.43
IUPAC Nameacetic acid;ethyl(trioctyl)phosphanium;phosphane
SMILESCC(=O)O.CCCCCCCC[P+](CC)(CCCCCCCC)CCCCCCCC.P
InChIInChI=1S/C26H56P.C2H4O2.H3P/c1-5-9-12-15-18-21-24-27(8-4,25-22-19-16-13-10-6-2)26-23-20-17-14-11-7-3;1-2(3)4;/h5-26H2,1-4H3;1H3,(H,3,4);1H3/q+1;;
InChIKeyVGDYTBKZZFLHGN-UHFFFAOYSA-N
XLogP10.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.76
LogP ≤ 510.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

butyl-ethyl-dioctylphosphanium
CID 87508514
acetic acid;methyl(trioctyl)phosphanium;phosphane
CID 174424389
ethyl-hexyl-dipropylphosphanium
CID 87508300
didecyl(diethyl)phosphanium
CID 87777324
triethyl(octyl)phosphanium
CID 18769208
diethyl(dihexyl)phosphanium
CID 22000710
acetic acid;nonane
CID 174272180
acetic acid;decane
CID 172853582
butyl-diethyl-hexylphosphanium
CID 87509146
diethyl-di(tetradecyl)phosphanium bromide
CID 87778577
octanoic acid;trihexyl(tetradecyl)phosphanium
CID 175390516
acetic acid;decan-3-amine
CID 87798591

Frequently Asked Questions

What is the IUPAC name of acetic acid;ethyl(trioctyl)phosphanium;phosphane?
The IUPAC name of acetic acid;ethyl(trioctyl)phosphanium;phosphane (CID 174682784) is acetic acid;ethyl(trioctyl)phosphanium;phosphane.
What is the SMILES notation for acetic acid;ethyl(trioctyl)phosphanium;phosphane?
The canonical SMILES for acetic acid;ethyl(trioctyl)phosphanium;phosphane is CC(=O)O.CCCCCCCC[P+](CC)(CCCCCCCC)CCCCCCCC.P.
What is the InChIKey of acetic acid;ethyl(trioctyl)phosphanium;phosphane?
The InChIKey is VGDYTBKZZFLHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H56P.C2H4O2.H3P/c1-5-9-12-15-18-21-24-27(8-4,25-22-19-16-13-10-6-2)26-23-20-17-14-11-7-3;1-2(3)4;/h5-26H2,1-4H3;1H3,(H,3,4);1H3/q+1;;.
What are the key properties of acetic acid;ethyl(trioctyl)phosphanium;phosphane?
acetic acid;ethyl(trioctyl)phosphanium;phosphane has a molecular weight of 493.76 g/mol, XLogP of 10.25, 22 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethyl(trioctyl)phosphanium;phosphane is sourced from PubChem (CID 174682784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).