buta-1,3-diene;ethylaluminum(2+);dichloride

C6H11AlCl2 — CID 22753644

IUPACbuta-1,3-diene;ethylaluminum(2+);dichloride
SMILESC=CC=C.CC[Al+2].[Cl-].[Cl-]
InChIInChI=1S/C4H6.C2H5.Al.2ClH/c1-3-4-2;1-2;;;/h3-4H,1-2H2;1H2,2H3;;2*1H/q;;+2;;/p-2
InChIKeyOGJSFDZLXGSFDZ-UHFFFAOYSA-L
MW181.04 g/mol
LogP-4.04
Rot. Bonds1

About buta-1,3-diene;ethylaluminum(2+);dichloride

buta-1,3-diene;ethylaluminum(2+);dichloride (PubChem CID 22753644) has the molecular formula C6H11AlCl2 and a molecular weight of 181.04 g/mol. Its IUPAC name is buta-1,3-diene;ethylaluminum(2+);dichloride.

Molecular Properties

Compound Namebuta-1,3-diene;ethylaluminum(2+);dichloride
PubChem CID22753644
Molecular FormulaC6H11AlCl2
Molecular Weight181.04 g/mol
Exact Mass180.01
IUPAC Namebuta-1,3-diene;ethylaluminum(2+);dichloride
SMILESC=CC=C.CC[Al+2].[Cl-].[Cl-]
InChIInChI=1S/C4H6.C2H5.Al.2ClH/c1-3-4-2;1-2;;;/h3-4H,1-2H2;1H2,2H3;;2*1H/q;;+2;;/p-2
InChIKeyOGJSFDZLXGSFDZ-UHFFFAOYSA-L
XLogP-4.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.04
LogP ≤ 5-4.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

buta-1,3-diene
CID 7845
buta-1,3-diene;ethoxyethane
CID 18964357
buta-1,3-diene;ethylsulfanylethane
CID 88659093
buta-1,3-diene;but-1-ene;prop-1-ene
CID 161064943
buta-1,3-diene;triethylsilane
CID 175344299
buta-1,3-diene;propanoic acid
CID 175603482
magnesium buta-1,3-diene
CID 12825333
buta-1,3-diene;hydrochloride
CID 22994657
buta-1,3-diene;niobium
CID 159648114
buta-1,3-diene;sulfanide
CID 19865721
CID 158304462
CID 158304462
buta-1,3-diene;iron
CID 162166564

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;ethylaluminum(2+);dichloride?
The IUPAC name of buta-1,3-diene;ethylaluminum(2+);dichloride (CID 22753644) is buta-1,3-diene;ethylaluminum(2+);dichloride.
What is the SMILES notation for buta-1,3-diene;ethylaluminum(2+);dichloride?
The canonical SMILES for buta-1,3-diene;ethylaluminum(2+);dichloride is C=CC=C.CC[Al+2].[Cl-].[Cl-].
What is the InChIKey of buta-1,3-diene;ethylaluminum(2+);dichloride?
The InChIKey is OGJSFDZLXGSFDZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C4H6.C2H5.Al.2ClH/c1-3-4-2;1-2;;;/h3-4H,1-2H2;1H2,2H3;;2*1H/q;;+2;;/p-2.
What are the key properties of buta-1,3-diene;ethylaluminum(2+);dichloride?
buta-1,3-diene;ethylaluminum(2+);dichloride has a molecular weight of 181.04 g/mol, XLogP of -4.04, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;ethylaluminum(2+);dichloride is sourced from PubChem (CID 22753644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).