bis(3-methylpentyl)alumanylium;ethanolate

C14H31AlO — CID 19766065

IUPACbis(3-methylpentyl)alumanylium;ethanolate
SMILESCCC(C)CC[Al+]CCC(C)CC.CC[O-]
InChIInChI=1S/2C6H13.C2H5O.Al/c2*1-4-6(3)5-2;1-2-3;/h2*6H,1,4-5H2,2-3H3;2H2,1H3;/q;;-1;+1
InChIKeyQHOFZRNZQBSVDJ-UHFFFAOYSA-N
MW242.38 g/mol
LogP3.77
Rot. Bonds8

About bis(3-methylpentyl)alumanylium;ethanolate

bis(3-methylpentyl)alumanylium;ethanolate (PubChem CID 19766065) has the molecular formula C14H31AlO and a molecular weight of 242.38 g/mol. Its IUPAC name is bis(3-methylpentyl)alumanylium;ethanolate.

Molecular Properties

Compound Namebis(3-methylpentyl)alumanylium;ethanolate
PubChem CID19766065
Molecular FormulaC14H31AlO
Molecular Weight242.38 g/mol
Exact Mass242.22
IUPAC Namebis(3-methylpentyl)alumanylium;ethanolate
SMILESCCC(C)CC[Al+]CCC(C)CC.CC[O-]
InChIInChI=1S/2C6H13.C2H5O.Al/c2*1-4-6(3)5-2;1-2-3;/h2*6H,1,4-5H2,2-3H3;2H2,1H3;/q;;-1;+1
InChIKeyQHOFZRNZQBSVDJ-UHFFFAOYSA-N
XLogP3.77
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.38
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Diethylalumanylium;2-methylpropan-1-olate
CID 18669819
Methanolate;3-methylpentylaluminum(2+)
CID 19766068
Bis(4-methylpentyl)alumanylium;propan-1-olate
CID 19766074
Bis(2-methylpentyl)alumanylium;ethanolate
CID 21434185
Diisobutylaluminum ethoxide
CID 21966196
Bis(2-methylpropyl)alumanylium;2-methylpropan-1-olate
CID 22480631
Bis(2-methylpropyl)alumanylium;propan-1-olate
CID 88313976
2-[Bis(3-methylpentyl)alumanyl]acetaldehyde
CID 88362567
Dibutylalumanylium;2-methylpropan-1-olate
CID 89858342
Dipropylalumanylium;2-methylpropan-1-olate
CID 89858459
Ethoxy-bis(3-methylpentyl)alumane
CID 140361455
Ethane;methoxyethane;3-methylpentane
CID 144654448

Frequently Asked Questions

What is the IUPAC name of bis(3-methylpentyl)alumanylium;ethanolate?
The IUPAC name of bis(3-methylpentyl)alumanylium;ethanolate (CID 19766065) is bis(3-methylpentyl)alumanylium;ethanolate.
What is the SMILES notation for bis(3-methylpentyl)alumanylium;ethanolate?
The canonical SMILES for bis(3-methylpentyl)alumanylium;ethanolate is CCC(C)CC[Al+]CCC(C)CC.CC[O-].
What is the InChIKey of bis(3-methylpentyl)alumanylium;ethanolate?
The InChIKey is QHOFZRNZQBSVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H13.C2H5O.Al/c2*1-4-6(3)5-2;1-2-3;/h2*6H,1,4-5H2,2-3H3;2H2,1H3;/q;;-1;+1.
What are the key properties of bis(3-methylpentyl)alumanylium;ethanolate?
bis(3-methylpentyl)alumanylium;ethanolate has a molecular weight of 242.38 g/mol, XLogP of 3.77, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylpentyl)alumanylium;ethanolate is sourced from PubChem (CID 19766065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).