acetic acid;methyl(trioctyl)phosphanium;phosphane

C31H69O6P2+ — CID 174424389

IUPACacetic acid;methyl(trioctyl)phosphanium;phosphane
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CCCCCCCC[P+](C)(CCCCCCCC)CCCCCCCC.P
InChIInChI=1S/C25H54P.3C2H4O2.H3P/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;3*1-2(3)4;/h5-25H2,1-4H3;3*1H3,(H,3,4);1H3/q+1;;;;
InChIKeyMDXWUNCKIULODQ-UHFFFAOYSA-N
MW599.84 g/mol
LogP10.05
Rot. Bonds21

About acetic acid;methyl(trioctyl)phosphanium;phosphane

acetic acid;methyl(trioctyl)phosphanium;phosphane (PubChem CID 174424389) has the molecular formula C31H69O6P2+ and a molecular weight of 599.84 g/mol. Its IUPAC name is acetic acid;methyl(trioctyl)phosphanium;phosphane.

Molecular Properties

Compound Nameacetic acid;methyl(trioctyl)phosphanium;phosphane
PubChem CID174424389
Molecular FormulaC31H69O6P2+
Molecular Weight599.84 g/mol
Exact Mass599.46
IUPAC Nameacetic acid;methyl(trioctyl)phosphanium;phosphane
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CCCCCCCC[P+](C)(CCCCCCCC)CCCCCCCC.P
InChIInChI=1S/C25H54P.3C2H4O2.H3P/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;3*1-2(3)4;/h5-25H2,1-4H3;3*1H3,(H,3,4);1H3/q+1;;;;
InChIKeyMDXWUNCKIULODQ-UHFFFAOYSA-N
XLogP10.05
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.84
LogP ≤ 510.05
H-Bond Donors ≤ 53
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

methyl(trioctyl)phosphanium;phosphane;hydrobromide
CID 174695100
trihexadecyl(methyl)phosphanium
CID 22750516
triheptyl(methyl)phosphanium
CID 87447401
acetic acid;ethyl(trioctyl)phosphanium;phosphane
CID 174682784
acetic acid;decane
CID 172853582
acetic acid;nonane
CID 174272180
sulfuric acid;trihexyl(methyl)phosphanium
CID 118386562
acetic acid;tridecan-2-ol
CID 71339808
acetic acid;heptatriacontan-19-amine
CID 173373447
acetic acid;pentadecane-2,3-diol
CID 175167474
phosphoric acid;tributyl(methyl)phosphanium
CID 166680840
acetic acid;dodecane;guanidine;phosphane
CID 175312281

Frequently Asked Questions

What is the IUPAC name of acetic acid;methyl(trioctyl)phosphanium;phosphane?
The IUPAC name of acetic acid;methyl(trioctyl)phosphanium;phosphane (CID 174424389) is acetic acid;methyl(trioctyl)phosphanium;phosphane.
What is the SMILES notation for acetic acid;methyl(trioctyl)phosphanium;phosphane?
The canonical SMILES for acetic acid;methyl(trioctyl)phosphanium;phosphane is CC(=O)O.CC(=O)O.CC(=O)O.CCCCCCCC[P+](C)(CCCCCCCC)CCCCCCCC.P.
What is the InChIKey of acetic acid;methyl(trioctyl)phosphanium;phosphane?
The InChIKey is MDXWUNCKIULODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H54P.3C2H4O2.H3P/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;3*1-2(3)4;/h5-25H2,1-4H3;3*1H3,(H,3,4);1H3/q+1;;;;.
What are the key properties of acetic acid;methyl(trioctyl)phosphanium;phosphane?
acetic acid;methyl(trioctyl)phosphanium;phosphane has a molecular weight of 599.84 g/mol, XLogP of 10.05, 21 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;methyl(trioctyl)phosphanium;phosphane is sourced from PubChem (CID 174424389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).