aluminum tris(4-(1-hydroxycyclohexyl)butanoate)

C30H51AlO9 — CID 70392954

IUPACaluminum tris(4-(1-hydroxycyclohexyl)butanoate)
SMILESO=C([O-])CCCC1(O)CCCCC1.O=C([O-])CCCC1(O)CCCCC1.O=C([O-])CCCC1(O)CCCCC1.[Al+3]
InChIInChI=1S/3C10H18O3.Al/c3*11-9(12)5-4-8-10(13)6-2-1-3-7-10;/h3*13H,1-8H2,(H,11,12);/q;;;+3/p-3
InChIKeyJYSRDGGZAGDZPS-UHFFFAOYSA-K
MW582.71 g/mol
LogP1.42
Rot. Bonds12

About aluminum tris(4-(1-hydroxycyclohexyl)butanoate)

aluminum tris(4-(1-hydroxycyclohexyl)butanoate) (PubChem CID 70392954) has the molecular formula C30H51AlO9 and a molecular weight of 582.71 g/mol. Its IUPAC name is aluminum tris(4-(1-hydroxycyclohexyl)butanoate).

Molecular Properties

Compound Namealuminum tris(4-(1-hydroxycyclohexyl)butanoate)
PubChem CID70392954
Molecular FormulaC30H51AlO9
Molecular Weight582.71 g/mol
Exact Mass582.33
IUPAC Namealuminum tris(4-(1-hydroxycyclohexyl)butanoate)
SMILESO=C([O-])CCCC1(O)CCCCC1.O=C([O-])CCCC1(O)CCCCC1.O=C([O-])CCCC1(O)CCCCC1.[Al+3]
InChIInChI=1S/3C10H18O3.Al/c3*11-9(12)5-4-8-10(13)6-2-1-3-7-10;/h3*13H,1-8H2,(H,11,12);/q;;;+3/p-3
InChIKeyJYSRDGGZAGDZPS-UHFFFAOYSA-K
XLogP1.42
TPSA181.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.71
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of aluminum tris(4-(1-hydroxycyclohexyl)butanoate)?
The IUPAC name of aluminum tris(4-(1-hydroxycyclohexyl)butanoate) (CID 70392954) is aluminum tris(4-(1-hydroxycyclohexyl)butanoate).
What is the SMILES notation for aluminum tris(4-(1-hydroxycyclohexyl)butanoate)?
The canonical SMILES for aluminum tris(4-(1-hydroxycyclohexyl)butanoate) is O=C([O-])CCCC1(O)CCCCC1.O=C([O-])CCCC1(O)CCCCC1.O=C([O-])CCCC1(O)CCCCC1.[Al+3].
What is the InChIKey of aluminum tris(4-(1-hydroxycyclohexyl)butanoate)?
The InChIKey is JYSRDGGZAGDZPS-UHFFFAOYSA-K. The full InChI is InChI=1S/3C10H18O3.Al/c3*11-9(12)5-4-8-10(13)6-2-1-3-7-10;/h3*13H,1-8H2,(H,11,12);/q;;;+3/p-3.
What are the key properties of aluminum tris(4-(1-hydroxycyclohexyl)butanoate)?
aluminum tris(4-(1-hydroxycyclohexyl)butanoate) has a molecular weight of 582.71 g/mol, XLogP of 1.42, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum tris(4-(1-hydroxycyclohexyl)butanoate) is sourced from PubChem (CID 70392954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).