cyclobutyl(triphenyl)phosphanium;heptanoate

C29H35O2P — CID 19082518

IUPACcyclobutyl(triphenyl)phosphanium;heptanoate
SMILESCCCCCCC(=O)[O-].c1ccc([P+](c2ccccc2)(c2ccccc2)C2CCC2)cc1
InChIInChI=1S/C22H22P.C7H14O2/c1-4-11-19(12-5-1)23(22-17-10-18-22,20-13-6-2-7-14-20)21-15-8-3-9-16-21;1-2-3-4-5-6-7(8)9/h1-9,11-16,22H,10,17-18H2;2-6H2,1H3,(H,8,9)/q+1;/p-1
InChIKeyKWKCVGQDODMZCC-UHFFFAOYSA-M
MW446.57 g/mol
LogP5.24
Rot. Bonds9

About cyclobutyl(triphenyl)phosphanium;heptanoate

cyclobutyl(triphenyl)phosphanium;heptanoate (PubChem CID 19082518) has the molecular formula C29H35O2P and a molecular weight of 446.57 g/mol. Its IUPAC name is cyclobutyl(triphenyl)phosphanium;heptanoate.

Molecular Properties

Compound Namecyclobutyl(triphenyl)phosphanium;heptanoate
PubChem CID19082518
Molecular FormulaC29H35O2P
Molecular Weight446.57 g/mol
Exact Mass446.24
IUPAC Namecyclobutyl(triphenyl)phosphanium;heptanoate
SMILESCCCCCCC(=O)[O-].c1ccc([P+](c2ccccc2)(c2ccccc2)C2CCC2)cc1
InChIInChI=1S/C22H22P.C7H14O2/c1-4-11-19(12-5-1)23(22-17-10-18-22,20-13-6-2-7-14-20)21-15-8-3-9-16-21;1-2-3-4-5-6-7(8)9/h1-9,11-16,22H,10,17-18H2;2-6H2,1H3,(H,8,9)/q+1;/p-1
InChIKeyKWKCVGQDODMZCC-UHFFFAOYSA-M
XLogP5.24
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

cyclopentyl(triphenyl)phosphanium;heptanoate
CID 19082498
benzyl(triphenyl)phosphanium;octadecanoate
CID 22595223
decanoate;phenylmercury(1+)
CID 70457724
heptanoate;triphenylsulfanium
CID 87067214
phenylazanium;undecanoate
CID 139301589
dialuminum;tris(octadecanoate);tribenzoate
CID 18366499
cerium(3+);octanoate
CID 21123895
cerium(3+);tris(heptadecanoate)
CID 109374153
barium(2+);bis(7-phenyloctadecanoate)
CID 101320086
hexanoate;triphenylazanium
CID 139301475
cyclohexane;manganese(2+);bis(octadecanoate)
CID 174888958
magnesium;cerium(3+);octadecanoate;oxygen(2-)
CID 160620488

Frequently Asked Questions

What is the IUPAC name of cyclobutyl(triphenyl)phosphanium;heptanoate?
The IUPAC name of cyclobutyl(triphenyl)phosphanium;heptanoate (CID 19082518) is cyclobutyl(triphenyl)phosphanium;heptanoate.
What is the SMILES notation for cyclobutyl(triphenyl)phosphanium;heptanoate?
The canonical SMILES for cyclobutyl(triphenyl)phosphanium;heptanoate is CCCCCCC(=O)[O-].c1ccc([P+](c2ccccc2)(c2ccccc2)C2CCC2)cc1.
What is the InChIKey of cyclobutyl(triphenyl)phosphanium;heptanoate?
The InChIKey is KWKCVGQDODMZCC-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H22P.C7H14O2/c1-4-11-19(12-5-1)23(22-17-10-18-22,20-13-6-2-7-14-20)21-15-8-3-9-16-21;1-2-3-4-5-6-7(8)9/h1-9,11-16,22H,10,17-18H2;2-6H2,1H3,(H,8,9)/q+1;/p-1.
What are the key properties of cyclobutyl(triphenyl)phosphanium;heptanoate?
cyclobutyl(triphenyl)phosphanium;heptanoate has a molecular weight of 446.57 g/mol, XLogP of 5.24, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl(triphenyl)phosphanium;heptanoate is sourced from PubChem (CID 19082518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).