tris[(3-butyl-2-methylheptan-2-yl)oxy]alumane

C36H75AlO3 — CID 141378882

IUPACtris[(3-butyl-2-methylheptan-2-yl)oxy]alumane
SMILESCCCCC(CCCC)C(C)(C)O[Al](OC(C)(C)C(CCCC)CCCC)OC(C)(C)C(CCCC)CCCC
InChIInChI=1S/3C12H25O.Al/c3*1-5-7-9-11(10-8-6-2)12(3,4)13;/h3*11H,5-10H2,1-4H3;/q3*-1;+3
InChIKeyPCWNFQCHERRADU-UHFFFAOYSA-N
MW582.98 g/mol
LogP12.35
Rot. Bonds27

About tris[(3-butyl-2-methylheptan-2-yl)oxy]alumane

tris[(3-butyl-2-methylheptan-2-yl)oxy]alumane (PubChem CID 141378882) has the molecular formula C36H75AlO3 and a molecular weight of 582.98 g/mol. Its IUPAC name is tris[(3-butyl-2-methylheptan-2-yl)oxy]alumane.

Molecular Properties

Compound Nametris[(3-butyl-2-methylheptan-2-yl)oxy]alumane
PubChem CID141378882
Molecular FormulaC36H75AlO3
Molecular Weight582.98 g/mol
Exact Mass582.55
IUPAC Nametris[(3-butyl-2-methylheptan-2-yl)oxy]alumane
SMILESCCCCC(CCCC)C(C)(C)O[Al](OC(C)(C)C(CCCC)CCCC)OC(C)(C)C(CCCC)CCCC
InChIInChI=1S/3C12H25O.Al/c3*1-5-7-9-11(10-8-6-2)12(3,4)13;/h3*11H,5-10H2,1-4H3;/q3*-1;+3
InChIKeyPCWNFQCHERRADU-UHFFFAOYSA-N
XLogP12.35
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.98
LogP ≤ 512.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tris(3,4-diethyloctan-3-yloxy)alumane
CID 141326405
3-ethyl-2,2-dimethylheptane
CID 20686447
5-(1,1-dimethoxyethyl)nonane
CID 139962185
(3-ethyl-2-methylheptan-2-yl)oxysilane
CID 172694489
(2-methyl-3-octylundecan-2-yl)oxyalumane
CID 173044402
5-[3-(4-butyl-2,3,3-trimethylnonan-2-yl)oxy-2,3-dimethylbutan-2-yl]decane
CID 175472174
2,3,3-trimethyl-4-propyl-2-(2,3,3-trimethyl-4-propyloctan-2-yl)oxyoctane
CID 175472170
6-tert-butylundecane
CID 90714582
3,3-dimethyl-4-propyloctane
CID 57491237
2-chloro-3-ethyl-2-methylheptane
CID 141208623
5-[tris[(2-methylpropan-2-yl)oxy]methyl]tridecane
CID 150125068
(2S)-2-butyl-3-methylbutane-1,3-diol
CID 139881591

Frequently Asked Questions

What is the IUPAC name of tris[(3-butyl-2-methylheptan-2-yl)oxy]alumane?
The IUPAC name of tris[(3-butyl-2-methylheptan-2-yl)oxy]alumane (CID 141378882) is tris[(3-butyl-2-methylheptan-2-yl)oxy]alumane.
What is the SMILES notation for tris[(3-butyl-2-methylheptan-2-yl)oxy]alumane?
The canonical SMILES for tris[(3-butyl-2-methylheptan-2-yl)oxy]alumane is CCCCC(CCCC)C(C)(C)O[Al](OC(C)(C)C(CCCC)CCCC)OC(C)(C)C(CCCC)CCCC.
What is the InChIKey of tris[(3-butyl-2-methylheptan-2-yl)oxy]alumane?
The InChIKey is PCWNFQCHERRADU-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H25O.Al/c3*1-5-7-9-11(10-8-6-2)12(3,4)13;/h3*11H,5-10H2,1-4H3;/q3*-1;+3.
What are the key properties of tris[(3-butyl-2-methylheptan-2-yl)oxy]alumane?
tris[(3-butyl-2-methylheptan-2-yl)oxy]alumane has a molecular weight of 582.98 g/mol, XLogP of 12.35, 27 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris[(3-butyl-2-methylheptan-2-yl)oxy]alumane is sourced from PubChem (CID 141378882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).