1-butoxybutane;triiodoalumane

C8H18AlI3O — CID 139244108

IUPAC1-butoxybutane;triiodoalumane
SMILESCCCCOCCCC.I[Al](I)I
InChIInChI=1S/C8H18O.Al.3HI/c1-3-5-7-9-8-6-4-2;;;;/h3-8H2,1-2H3;;3*1H/q;+3;;;/p-3
InChIKeyVJRFKYDHRLMBTM-UHFFFAOYSA-K
MW537.93 g/mol
LogP4.88
Rot. Bonds6

About 1-butoxybutane;triiodoalumane

1-butoxybutane;triiodoalumane (PubChem CID 139244108) has the molecular formula C8H18AlI3O and a molecular weight of 537.93 g/mol. Its IUPAC name is 1-butoxybutane;triiodoalumane.

Molecular Properties

Compound Name1-butoxybutane;triiodoalumane
PubChem CID139244108
Molecular FormulaC8H18AlI3O
Molecular Weight537.93 g/mol
Exact Mass537.83
IUPAC Name1-butoxybutane;triiodoalumane
SMILESCCCCOCCCC.I[Al](I)I
InChIInChI=1S/C8H18O.Al.3HI/c1-3-5-7-9-8-6-4-2;;;;/h3-8H2,1-2H3;;3*1H/q;+3;;;/p-3
InChIKeyVJRFKYDHRLMBTM-UHFFFAOYSA-K
XLogP4.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.93
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

aluminum;1-butoxybutane;hydride
CID 174684135
1-butoxybutane;methoxymethane
CID 18401298
1-[2-(2-butoxyethylperoxy)ethoxy]butane
CID 19809275
1-butoxypentane;niobium
CID 175363169
azane;1-propoxybutane
CID 87292575
1-butoxybutane;N-methylmethanamine
CID 88830911
1-butoxybutane;1-octadecoxyoctadecane
CID 174669460
1,10-bis(2-butoxyethoxy)decane
CID 90257337
1-butoxydotriacontane
CID 91693232
methane;1-propoxybutane
CID 162202436
ethane;1-(2-propoxyethoxy)butane
CID 164535746
1-dodecoxyhexadecane
CID 22256973

Frequently Asked Questions

What is the IUPAC name of 1-butoxybutane;triiodoalumane?
The IUPAC name of 1-butoxybutane;triiodoalumane (CID 139244108) is 1-butoxybutane;triiodoalumane.
What is the SMILES notation for 1-butoxybutane;triiodoalumane?
The canonical SMILES for 1-butoxybutane;triiodoalumane is CCCCOCCCC.I[Al](I)I.
What is the InChIKey of 1-butoxybutane;triiodoalumane?
The InChIKey is VJRFKYDHRLMBTM-UHFFFAOYSA-K. The full InChI is InChI=1S/C8H18O.Al.3HI/c1-3-5-7-9-8-6-4-2;;;;/h3-8H2,1-2H3;;3*1H/q;+3;;;/p-3.
What are the key properties of 1-butoxybutane;triiodoalumane?
1-butoxybutane;triiodoalumane has a molecular weight of 537.93 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxybutane;triiodoalumane is sourced from PubChem (CID 139244108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).