aluminum tris(5-methylhexan-2-olate)

C21H45AlO3 — CID 158791048

IUPACaluminum tris(5-methylhexan-2-olate)
SMILESCC(C)CCC(C)[O-].CC(C)CCC(C)[O-].CC(C)CCC(C)[O-].[Al+3]
InChIInChI=1S/3C7H15O.Al/c3*1-6(2)4-5-7(3)8;/h3*6-7H,4-5H2,1-3H3;/q3*-1;+3
InChIKeyISGYVUPXPJWXCX-UHFFFAOYSA-N
MW372.57 g/mol
LogP3.13
Rot. Bonds9

About aluminum tris(5-methylhexan-2-olate)

aluminum tris(5-methylhexan-2-olate) (PubChem CID 158791048) has the molecular formula C21H45AlO3 and a molecular weight of 372.57 g/mol. Its IUPAC name is aluminum tris(5-methylhexan-2-olate).

Molecular Properties

Compound Namealuminum tris(5-methylhexan-2-olate)
PubChem CID158791048
Molecular FormulaC21H45AlO3
Molecular Weight372.57 g/mol
Exact Mass372.32
IUPAC Namealuminum tris(5-methylhexan-2-olate)
SMILESCC(C)CCC(C)[O-].CC(C)CCC(C)[O-].CC(C)CCC(C)[O-].[Al+3]
InChIInChI=1S/3C7H15O.Al/c3*1-6(2)4-5-7(3)8;/h3*6-7H,4-5H2,1-3H3;/q3*-1;+3
InChIKeyISGYVUPXPJWXCX-UHFFFAOYSA-N
XLogP3.13
TPSA69.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.57
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,9-dimethyl-5,6-bis(3-methylbutyl)decane
CID 139994880
2,8-dimethyl-5-(3-methylbutyl)nonane
CID 57230829
2,5-dimethylhexane;2,4-dimethylpentane;2-methylpropane
CID 158252913
(Z)-but-2-ene;2,5-dimethylhexane
CID 144935211
lithium hexan-2-olate
CID 141423009
N-(2,5-dimethylhexyl)-2,5-dimethylhexan-1-amine
CID 19083274
5-methylhexane-2-thiol
CID 43124113
4-methylpentane-1,1-dithiol
CID 56991660
2,5-dimethylhexane;(E)-2,5-dimethylhex-3-ene
CID 160891186
CID 59806480
CID 59806480
1-deuterio-2,5-dimethylhexane
CID 175772271
2-bromo-5-methylhexane
CID 15716192

Frequently Asked Questions

What is the IUPAC name of aluminum tris(5-methylhexan-2-olate)?
The IUPAC name of aluminum tris(5-methylhexan-2-olate) (CID 158791048) is aluminum tris(5-methylhexan-2-olate).
What is the SMILES notation for aluminum tris(5-methylhexan-2-olate)?
The canonical SMILES for aluminum tris(5-methylhexan-2-olate) is CC(C)CCC(C)[O-].CC(C)CCC(C)[O-].CC(C)CCC(C)[O-].[Al+3].
What is the InChIKey of aluminum tris(5-methylhexan-2-olate)?
The InChIKey is ISGYVUPXPJWXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H15O.Al/c3*1-6(2)4-5-7(3)8;/h3*6-7H,4-5H2,1-3H3;/q3*-1;+3.
What are the key properties of aluminum tris(5-methylhexan-2-olate)?
aluminum tris(5-methylhexan-2-olate) has a molecular weight of 372.57 g/mol, XLogP of 3.13, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum tris(5-methylhexan-2-olate) is sourced from PubChem (CID 158791048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).