1-ethoxypropoxy-bis(2-methylpropyl)alumane

C13H29AlO2 — CID 139905156

IUPAC1-ethoxypropoxy-bis(2-methylpropyl)alumane
SMILESCCOC(CC)O[Al](CC(C)C)CC(C)C
InChIInChI=1S/C5H11O2.2C4H9.Al/c1-3-5(6)7-4-2;2*1-4(2)3;/h5H,3-4H2,1-2H3;2*4H,1H2,2-3H3;/q-1;;;+1
InChIKeyYJORPQQFGLTTEX-UHFFFAOYSA-N
MW244.35 g/mol
LogP4.08
Rot. Bonds9

About 1-ethoxypropoxy-bis(2-methylpropyl)alumane

1-ethoxypropoxy-bis(2-methylpropyl)alumane (PubChem CID 139905156) has the molecular formula C13H29AlO2 and a molecular weight of 244.35 g/mol. Its IUPAC name is 1-ethoxypropoxy-bis(2-methylpropyl)alumane.

Molecular Properties

Compound Name1-ethoxypropoxy-bis(2-methylpropyl)alumane
PubChem CID139905156
Molecular FormulaC13H29AlO2
Molecular Weight244.35 g/mol
Exact Mass244.20
IUPAC Name1-ethoxypropoxy-bis(2-methylpropyl)alumane
SMILESCCOC(CC)O[Al](CC(C)C)CC(C)C
InChIInChI=1S/C5H11O2.2C4H9.Al/c1-3-5(6)7-4-2;2*1-4(2)3;/h5H,3-4H2,1-2H3;2*4H,1H2,2-3H3;/q-1;;;+1
InChIKeyYJORPQQFGLTTEX-UHFFFAOYSA-N
XLogP4.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.35
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-ethoxypropoxy-bis(2-methylpropyl)alumane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethoxypropoxy-bis(2-methylpropyl)alumane?
The IUPAC name of 1-ethoxypropoxy-bis(2-methylpropyl)alumane (CID 139905156) is 1-ethoxypropoxy-bis(2-methylpropyl)alumane.
What is the SMILES notation for 1-ethoxypropoxy-bis(2-methylpropyl)alumane?
The canonical SMILES for 1-ethoxypropoxy-bis(2-methylpropyl)alumane is CCOC(CC)O[Al](CC(C)C)CC(C)C.
What is the InChIKey of 1-ethoxypropoxy-bis(2-methylpropyl)alumane?
The InChIKey is YJORPQQFGLTTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11O2.2C4H9.Al/c1-3-5(6)7-4-2;2*1-4(2)3;/h5H,3-4H2,1-2H3;2*4H,1H2,2-3H3;/q-1;;;+1.
What are the key properties of 1-ethoxypropoxy-bis(2-methylpropyl)alumane?
1-ethoxypropoxy-bis(2-methylpropyl)alumane has a molecular weight of 244.35 g/mol, XLogP of 4.08, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxypropoxy-bis(2-methylpropyl)alumane is sourced from PubChem (CID 139905156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).