dihexyl-[1-(oxan-4-yl)ethoxy]alumane

C19H39AlO2 — CID 139905185

IUPACdihexyl-[1-(oxan-4-yl)ethoxy]alumane
SMILESCCCCCC[Al](CCCCCC)OC(C)C1CCOCC1
InChIInChI=1S/C7H13O2.2C6H13.Al/c1-6(8)7-2-4-9-5-3-7;2*1-3-5-6-4-2;/h6-7H,2-5H2,1H3;2*1,3-6H2,2H3;/q-1;;;+1
InChIKeyTXMXOOHAKDNNIH-UHFFFAOYSA-N
MW326.50 g/mol
LogP5.97
Rot. Bonds13

About dihexyl-[1-(oxan-4-yl)ethoxy]alumane

dihexyl-[1-(oxan-4-yl)ethoxy]alumane (PubChem CID 139905185) has the molecular formula C19H39AlO2 and a molecular weight of 326.50 g/mol. Its IUPAC name is dihexyl-[1-(oxan-4-yl)ethoxy]alumane.

Molecular Properties

Compound Namedihexyl-[1-(oxan-4-yl)ethoxy]alumane
PubChem CID139905185
Molecular FormulaC19H39AlO2
Molecular Weight326.50 g/mol
Exact Mass326.28
IUPAC Namedihexyl-[1-(oxan-4-yl)ethoxy]alumane
SMILESCCCCCC[Al](CCCCCC)OC(C)C1CCOCC1
InChIInChI=1S/C7H13O2.2C6H13.Al/c1-6(8)7-2-4-9-5-3-7;2*1-3-5-6-4-2;/h6-7H,2-5H2,1H3;2*1,3-6H2,2H3;/q-1;;;+1
InChIKeyTXMXOOHAKDNNIH-UHFFFAOYSA-N
XLogP5.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.50
LogP ≤ 55.97
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

1-(1-methylpiperidin-4-yl)ethoxy-dioctylalumane
CID 139905093
1-(1-methylpyrrolidin-3-yl)ethoxy-dioctylalumane
CID 139905070
1-(1-ethylpyrrolidin-3-yl)ethoxy-dioctylalumane
CID 139905147
1-(oxan-4-yl)heptan-1-amine
CID 65334749
1-(oxan-4-yl)tridecan-1-amine
CID 65334434
decyl-di(propan-2-yloxy)alumane
CID 141398006
4-(1,1,1-trifluoro-3-methylnonan-2-yl)oxane
CID 167197247
1,4-dioxane;tetradecane
CID 159034856
N-ethyl-1-(oxan-4-yl)dodecan-1-amine
CID 115855998
1-(oxan-4-yl)heptan-2-amine
CID 115846998
2-hexoxy-1-(oxolan-3-yl)ethanol
CID 104753611
4-(1-ethenoxyethyl)oxane
CID 176603698

Frequently Asked Questions

What is the IUPAC name of dihexyl-[1-(oxan-4-yl)ethoxy]alumane?
The IUPAC name of dihexyl-[1-(oxan-4-yl)ethoxy]alumane (CID 139905185) is dihexyl-[1-(oxan-4-yl)ethoxy]alumane.
What is the SMILES notation for dihexyl-[1-(oxan-4-yl)ethoxy]alumane?
The canonical SMILES for dihexyl-[1-(oxan-4-yl)ethoxy]alumane is CCCCCC[Al](CCCCCC)OC(C)C1CCOCC1.
What is the InChIKey of dihexyl-[1-(oxan-4-yl)ethoxy]alumane?
The InChIKey is TXMXOOHAKDNNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13O2.2C6H13.Al/c1-6(8)7-2-4-9-5-3-7;2*1-3-5-6-4-2;/h6-7H,2-5H2,1H3;2*1,3-6H2,2H3;/q-1;;;+1.
What are the key properties of dihexyl-[1-(oxan-4-yl)ethoxy]alumane?
dihexyl-[1-(oxan-4-yl)ethoxy]alumane has a molecular weight of 326.50 g/mol, XLogP of 5.97, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dihexyl-[1-(oxan-4-yl)ethoxy]alumane is sourced from PubChem (CID 139905185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).