2-(2,4,4-trimethylpentyl)oxaluminane

C12H25AlO — CID 87148774

IUPAC2-(2,4,4-trimethylpentyl)oxaluminane
SMILESCC(C[Al]1CCCCO1)CC(C)(C)C
InChIInChI=1S/C8H17.C4H8O.Al/c1-7(2)6-8(3,4)5;1-2-3-4-5;/h7H,1,6H2,2-5H3;1-4H2;/q;-1;+1
InChIKeyUSVQDQRLYYGLPV-UHFFFAOYSA-N
MW212.31 g/mol
LogP3.86
Rot. Bonds3

About 2-(2,4,4-trimethylpentyl)oxaluminane

2-(2,4,4-trimethylpentyl)oxaluminane (PubChem CID 87148774) has the molecular formula C12H25AlO and a molecular weight of 212.31 g/mol. Its IUPAC name is 2-(2,4,4-trimethylpentyl)oxaluminane.

Molecular Properties

Compound Name2-(2,4,4-trimethylpentyl)oxaluminane
PubChem CID87148774
Molecular FormulaC12H25AlO
Molecular Weight212.31 g/mol
Exact Mass212.17
IUPAC Name2-(2,4,4-trimethylpentyl)oxaluminane
SMILESCC(C[Al]1CCCCO1)CC(C)(C)C
InChIInChI=1S/C8H17.C4H8O.Al/c1-7(2)6-8(3,4)5;1-2-3-4-5;/h7H,1,6H2,2-5H3;1-4H2;/q;-1;+1
InChIKeyUSVQDQRLYYGLPV-UHFFFAOYSA-N
XLogP3.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4,4-trimethylpentyl)oxaluminane?
The IUPAC name of 2-(2,4,4-trimethylpentyl)oxaluminane (CID 87148774) is 2-(2,4,4-trimethylpentyl)oxaluminane.
What is the SMILES notation for 2-(2,4,4-trimethylpentyl)oxaluminane?
The canonical SMILES for 2-(2,4,4-trimethylpentyl)oxaluminane is CC(C[Al]1CCCCO1)CC(C)(C)C.
What is the InChIKey of 2-(2,4,4-trimethylpentyl)oxaluminane?
The InChIKey is USVQDQRLYYGLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17.C4H8O.Al/c1-7(2)6-8(3,4)5;1-2-3-4-5;/h7H,1,6H2,2-5H3;1-4H2;/q;-1;+1.
What are the key properties of 2-(2,4,4-trimethylpentyl)oxaluminane?
2-(2,4,4-trimethylpentyl)oxaluminane has a molecular weight of 212.31 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,4-trimethylpentyl)oxaluminane is sourced from PubChem (CID 87148774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).