alumane;hexyl acetate

C8H19AlO2 — CID 174832794

IUPACalumane;hexyl acetate
SMILESCCCCCCOC(C)=O.[AlH3]
InChIInChI=1S/C8H16O2.Al.3H/c1-3-4-5-6-7-10-8(2)9;;;;/h3-7H2,1-2H3;;;;
InChIKeyYAJVSUOGGUZKAH-UHFFFAOYSA-N
MW174.22 g/mol
LogP0.95
Rot. Bonds5

About alumane;hexyl acetate

alumane;hexyl acetate (PubChem CID 174832794) has the molecular formula C8H19AlO2 and a molecular weight of 174.22 g/mol. Its IUPAC name is alumane;hexyl acetate.

Molecular Properties

Compound Namealumane;hexyl acetate
PubChem CID174832794
Molecular FormulaC8H19AlO2
Molecular Weight174.22 g/mol
Exact Mass174.12
IUPAC Namealumane;hexyl acetate
SMILESCCCCCCOC(C)=O.[AlH3]
InChIInChI=1S/C8H16O2.Al.3H/c1-3-4-5-6-7-10-8(2)9;;;;/h3-7H2,1-2H3;;;;
InChIKeyYAJVSUOGGUZKAH-UHFFFAOYSA-N
XLogP0.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.22
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 162323537
ethanol;hexadecyl acetate
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magnesium;hydride;nonyl acetate
CID 174803218
calcium;hydride;octadecyl acetate
CID 174802798
ethene;nonyl acetate
CID 170451195
acetic acid;octyl acetate
CID 87556300
decyl acetate;ethyl acetate
CID 158679657
magnesium;hydride;pentyl acetate
CID 174803356
dodecan-1-ol;pentyl acetate
CID 174729333
3-octoxypropyl acetate
CID 21272964
octane;propyl acetate
CID 174786724

Frequently Asked Questions

What is the IUPAC name of alumane;hexyl acetate?
The IUPAC name of alumane;hexyl acetate (CID 174832794) is alumane;hexyl acetate.
What is the SMILES notation for alumane;hexyl acetate?
The canonical SMILES for alumane;hexyl acetate is CCCCCCOC(C)=O.[AlH3].
What is the InChIKey of alumane;hexyl acetate?
The InChIKey is YAJVSUOGGUZKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2.Al.3H/c1-3-4-5-6-7-10-8(2)9;;;;/h3-7H2,1-2H3;;;;.
What are the key properties of alumane;hexyl acetate?
alumane;hexyl acetate has a molecular weight of 174.22 g/mol, XLogP of 0.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for alumane;hexyl acetate is sourced from PubChem (CID 174832794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).