bis(3-methylhexyl)alumanylium

C14H30Al+ — CID 90200144

IUPACbis(3-methylhexyl)alumanylium
SMILESCCCC(C)CC[Al+]CCC(C)CCC
InChIInChI=1S/2C7H15.Al/c2*1-4-6-7(3)5-2;/h2*7H,2,4-6H2,1,3H3;/q;;+1
InChIKeyOTBBIESRDFEDFA-UHFFFAOYSA-N
MW225.38 g/mol
LogP5.18
Rot. Bonds10

About bis(3-methylhexyl)alumanylium

bis(3-methylhexyl)alumanylium (PubChem CID 90200144) has the molecular formula C14H30Al+ and a molecular weight of 225.38 g/mol. Its IUPAC name is bis(3-methylhexyl)alumanylium.

Molecular Properties

Compound Namebis(3-methylhexyl)alumanylium
PubChem CID90200144
Molecular FormulaC14H30Al+
Molecular Weight225.38 g/mol
Exact Mass225.22
IUPAC Namebis(3-methylhexyl)alumanylium
SMILESCCCC(C)CC[Al+]CCC(C)CCC
InChIInChI=1S/2C7H15.Al/c2*1-4-6-7(3)5-2;/h2*7H,2,4-6H2,1,3H3;/q;;+1
InChIKeyOTBBIESRDFEDFA-UHFFFAOYSA-N
XLogP5.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500225.38
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-methylheptane
CID 91413347
4-methylheptane
CID 11512
4-methylheptane;pentane
CID 142501546
4-methylheptane;propane
CID 142171269
acetylene;4-methylheptane
CID 143164229
(3R,6R)-3,6-dimethylnonane
CID 170848352
4-methyltritriacontane
CID 71346224
4,13-dimethylheptadecane
CID 6430494
(4S)-4-methyltridecane
CID 24884428
3,6-dimethylnonane;ethane;3-methylpentane
CID 143978343
2,4,6,8,10,12-hexamethylpentadecane
CID 15607000
4,9-dimethylpentadecane
CID 123851930

Frequently Asked Questions

What is the IUPAC name of bis(3-methylhexyl)alumanylium?
The IUPAC name of bis(3-methylhexyl)alumanylium (CID 90200144) is bis(3-methylhexyl)alumanylium.
What is the SMILES notation for bis(3-methylhexyl)alumanylium?
The canonical SMILES for bis(3-methylhexyl)alumanylium is CCCC(C)CC[Al+]CCC(C)CCC.
What is the InChIKey of bis(3-methylhexyl)alumanylium?
The InChIKey is OTBBIESRDFEDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H15.Al/c2*1-4-6-7(3)5-2;/h2*7H,2,4-6H2,1,3H3;/q;;+1.
What are the key properties of bis(3-methylhexyl)alumanylium?
bis(3-methylhexyl)alumanylium has a molecular weight of 225.38 g/mol, XLogP of 5.18, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylhexyl)alumanylium is sourced from PubChem (CID 90200144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).