dioctyl-(2,3,4,5,6-pentafluorophenoxy)alumane

C22H34AlF5O — CID 87560332

IUPACdioctyl-(2,3,4,5,6-pentafluorophenoxy)alumane
SMILESCCCCCCCC[Al](CCCCCCCC)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/2C8H17.C6HF5O.Al/c2*1-3-5-7-8-6-4-2;7-1-2(8)4(10)6(12)5(11)3(1)9;/h2*1,3-8H2,2H3;12H;/q;;;+1/p-1
InChIKeyRBMABLWUMFXLGM-UHFFFAOYSA-M
MW436.49 g/mol
LogP8.47
Rot. Bonds16

About dioctyl-(2,3,4,5,6-pentafluorophenoxy)alumane

dioctyl-(2,3,4,5,6-pentafluorophenoxy)alumane (PubChem CID 87560332) has the molecular formula C22H34AlF5O and a molecular weight of 436.49 g/mol. Its IUPAC name is dioctyl-(2,3,4,5,6-pentafluorophenoxy)alumane.

Molecular Properties

Compound Namedioctyl-(2,3,4,5,6-pentafluorophenoxy)alumane
PubChem CID87560332
Molecular FormulaC22H34AlF5O
Molecular Weight436.49 g/mol
Exact Mass436.23
IUPAC Namedioctyl-(2,3,4,5,6-pentafluorophenoxy)alumane
SMILESCCCCCCCC[Al](CCCCCCCC)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/2C8H17.C6HF5O.Al/c2*1-3-5-7-8-6-4-2;7-1-2(8)4(10)6(12)5(11)3(1)9;/h2*1,3-8H2,2H3;12H;/q;;;+1/p-1
InChIKeyRBMABLWUMFXLGM-UHFFFAOYSA-M
XLogP8.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.49
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze dioctyl-(2,3,4,5,6-pentafluorophenoxy)alumane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dihexyl-(4-methylphenoxy)alumane
CID 139948347
octadecoxy-(2,3,4,5,6-pentafluorophenoxy)methanethione
CID 15717577
decane;ruthenium
CID 160818595
1,2,4,5-tetrafluoro-3-hexoxy-6-iodobenzene
CID 102045487
heptane;trihexylalumane
CID 22011139
6,11,20,25,34,39-hexakis-decoxy-5,7,10,12,19,21,24,26,33,35,38,40-dodecafluorotridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39,41-henicosaene
CID 101373436
1-(2,3,4,5,6-pentafluorophenyl)heptan-1-amine
CID 115833229
ethane;tris(heptane);propane
CID 158842848
dimethyl(nonadecyl)alumane
CID 142743873
hexadecane;pentadecane
CID 159687875
dooctacontane
CID 522649
(1,2,3,4,5,6,7,8,9,10,11,12-13C12)dodecane
CID 71309250

Frequently Asked Questions

What is the IUPAC name of dioctyl-(2,3,4,5,6-pentafluorophenoxy)alumane?
The IUPAC name of dioctyl-(2,3,4,5,6-pentafluorophenoxy)alumane (CID 87560332) is dioctyl-(2,3,4,5,6-pentafluorophenoxy)alumane.
What is the SMILES notation for dioctyl-(2,3,4,5,6-pentafluorophenoxy)alumane?
The canonical SMILES for dioctyl-(2,3,4,5,6-pentafluorophenoxy)alumane is CCCCCCCC[Al](CCCCCCCC)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of dioctyl-(2,3,4,5,6-pentafluorophenoxy)alumane?
The InChIKey is RBMABLWUMFXLGM-UHFFFAOYSA-M. The full InChI is InChI=1S/2C8H17.C6HF5O.Al/c2*1-3-5-7-8-6-4-2;7-1-2(8)4(10)6(12)5(11)3(1)9;/h2*1,3-8H2,2H3;12H;/q;;;+1/p-1.
What are the key properties of dioctyl-(2,3,4,5,6-pentafluorophenoxy)alumane?
dioctyl-(2,3,4,5,6-pentafluorophenoxy)alumane has a molecular weight of 436.49 g/mol, XLogP of 8.47, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl-(2,3,4,5,6-pentafluorophenoxy)alumane is sourced from PubChem (CID 87560332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).