di(butanoyloxy)alumanyl butanoate

C12H21AlO6 — CID 16717058

IUPACdi(butanoyloxy)alumanyl butanoate
SMILESCCCC(=O)O[Al](OC(=O)CCC)OC(=O)CCC
InChIInChI=1S/3C4H8O2.Al/c3*1-2-3-4(5)6;/h3*2-3H2,1H3,(H,5,6);/q;;;+3/p-3
InChIKeyWPCPXPTZTOMGRF-UHFFFAOYSA-K
MW288.28 g/mol
LogP2.00
Rot. Bonds9

About di(butanoyloxy)alumanyl butanoate

di(butanoyloxy)alumanyl butanoate (PubChem CID 16717058) has the molecular formula C12H21AlO6 and a molecular weight of 288.28 g/mol. Its IUPAC name is di(butanoyloxy)alumanyl butanoate.

Molecular Properties

Compound Namedi(butanoyloxy)alumanyl butanoate
PubChem CID16717058
Molecular FormulaC12H21AlO6
Molecular Weight288.28 g/mol
Exact Mass288.12
IUPAC Namedi(butanoyloxy)alumanyl butanoate
SMILESCCCC(=O)O[Al](OC(=O)CCC)OC(=O)CCC
InChIInChI=1S/3C4H8O2.Al/c3*1-2-3-4(5)6;/h3*2-3H2,1H3,(H,5,6);/q;;;+3/p-3
InChIKeyWPCPXPTZTOMGRF-UHFFFAOYSA-K
XLogP2.00
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of di(butanoyloxy)alumanyl butanoate?
The IUPAC name of di(butanoyloxy)alumanyl butanoate (CID 16717058) is di(butanoyloxy)alumanyl butanoate.
What is the SMILES notation for di(butanoyloxy)alumanyl butanoate?
The canonical SMILES for di(butanoyloxy)alumanyl butanoate is CCCC(=O)O[Al](OC(=O)CCC)OC(=O)CCC.
What is the InChIKey of di(butanoyloxy)alumanyl butanoate?
The InChIKey is WPCPXPTZTOMGRF-UHFFFAOYSA-K. The full InChI is InChI=1S/3C4H8O2.Al/c3*1-2-3-4(5)6;/h3*2-3H2,1H3,(H,5,6);/q;;;+3/p-3.
What are the key properties of di(butanoyloxy)alumanyl butanoate?
di(butanoyloxy)alumanyl butanoate has a molecular weight of 288.28 g/mol, XLogP of 2.00, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for di(butanoyloxy)alumanyl butanoate is sourced from PubChem (CID 16717058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).