bis[[2,2-di(hexanoyl)-3-oxooctanoyl]oxy]alumanyl 2,2-di(hexanoyl)-3-oxooctanoate

C60H99AlO15 — CID 140527183

IUPACbis[[2,2-di(hexanoyl)-3-oxooctanoyl]oxy]alumanyl 2,2-di(hexanoyl)-3-oxooctanoate
SMILESCCCCCC(=O)C(C(=O)CCCCC)(C(=O)CCCCC)C(=O)O[Al](OC(=O)C(C(=O)CCCCC)(C(=O)CCCCC)C(=O)CCCCC)OC(=O)C(C(=O)CCCCC)(C(=O)CCCCC)C(=O)CCCCC
InChIInChI=1S/3C20H34O5.Al/c3*1-4-7-10-13-16(21)20(19(24)25,17(22)14-11-8-5-2)18(23)15-12-9-6-3;/h3*4-15H2,1-3H3,(H,24,25);/q;;;+3/p-3
InChIKeyYRYFUDZAEXOOKK-UHFFFAOYSA-K
MW1087.42 g/mol
LogP12.90
Rot. Bonds51

About bis[[2,2-di(hexanoyl)-3-oxooctanoyl]oxy]alumanyl 2,2-di(hexanoyl)-3-oxooctanoate

bis[[2,2-di(hexanoyl)-3-oxooctanoyl]oxy]alumanyl 2,2-di(hexanoyl)-3-oxooctanoate (PubChem CID 140527183) has the molecular formula C60H99AlO15 and a molecular weight of 1087.42 g/mol. Its IUPAC name is bis[[2,2-di(hexanoyl)-3-oxooctanoyl]oxy]alumanyl 2,2-di(hexanoyl)-3-oxooctanoate.

Molecular Properties

Compound Namebis[[2,2-di(hexanoyl)-3-oxooctanoyl]oxy]alumanyl 2,2-di(hexanoyl)-3-oxooctanoate
PubChem CID140527183
Molecular FormulaC60H99AlO15
Molecular Weight1087.42 g/mol
Exact Mass1086.68
IUPAC Namebis[[2,2-di(hexanoyl)-3-oxooctanoyl]oxy]alumanyl 2,2-di(hexanoyl)-3-oxooctanoate
SMILESCCCCCC(=O)C(C(=O)CCCCC)(C(=O)CCCCC)C(=O)O[Al](OC(=O)C(C(=O)CCCCC)(C(=O)CCCCC)C(=O)CCCCC)OC(=O)C(C(=O)CCCCC)(C(=O)CCCCC)C(=O)CCCCC
InChIInChI=1S/3C20H34O5.Al/c3*1-4-7-10-13-16(21)20(19(24)25,17(22)14-11-8-5-2)18(23)15-12-9-6-3;/h3*4-15H2,1-3H3,(H,24,25);/q;;;+3/p-3
InChIKeyYRYFUDZAEXOOKK-UHFFFAOYSA-K
XLogP12.90
TPSA232.53 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds51
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001087.42
LogP ≤ 512.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze bis[[2,2-di(hexanoyl)-3-oxooctanoyl]oxy]alumanyl 2,2-di(hexanoyl)-3-oxooctanoate with MolForge

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Related Compounds

ethyl 2,2-dimethyl-3-oxooctanoate
CID 175381300
bis(3-oxodecanoyloxy)alumanyl 3-oxodecanoate
CID 140689647
11-amino-11-decanoylhenicosane-10,12-dione;hydrofluoride
CID 173393402
diethyl 2,3-dihydroxy-2,3-di(octadecanoyl)butanedioate
CID 134229385
2-fluoro-2-methyldecan-3-one
CID 14645302
15-hydroxy-15-(hydroxymethyl)nonacosane-14,16-dione
CID 87574450
2-amino-2-methylpentadecan-3-one
CID 116560229
3-ethyl-3-hydroxydecan-4-one
CID 103446891
11-octanoyl-11-tridecyltricosane-10,12-dione
CID 141100179
2-amino-2-methyloctadecan-3-one
CID 175961283
(9-octanoyl-8,10-dioxoheptadecan-9-yl)-trioctylazanium chloride
CID 141086922
2,2-di(tetradecanoyl)butanedioic acid
CID 175497379

Frequently Asked Questions

What is the IUPAC name of bis[[2,2-di(hexanoyl)-3-oxooctanoyl]oxy]alumanyl 2,2-di(hexanoyl)-3-oxooctanoate?
The IUPAC name of bis[[2,2-di(hexanoyl)-3-oxooctanoyl]oxy]alumanyl 2,2-di(hexanoyl)-3-oxooctanoate (CID 140527183) is bis[[2,2-di(hexanoyl)-3-oxooctanoyl]oxy]alumanyl 2,2-di(hexanoyl)-3-oxooctanoate.
What is the SMILES notation for bis[[2,2-di(hexanoyl)-3-oxooctanoyl]oxy]alumanyl 2,2-di(hexanoyl)-3-oxooctanoate?
The canonical SMILES for bis[[2,2-di(hexanoyl)-3-oxooctanoyl]oxy]alumanyl 2,2-di(hexanoyl)-3-oxooctanoate is CCCCCC(=O)C(C(=O)CCCCC)(C(=O)CCCCC)C(=O)O[Al](OC(=O)C(C(=O)CCCCC)(C(=O)CCCCC)C(=O)CCCCC)OC(=O)C(C(=O)CCCCC)(C(=O)CCCCC)C(=O)CCCCC.
What is the InChIKey of bis[[2,2-di(hexanoyl)-3-oxooctanoyl]oxy]alumanyl 2,2-di(hexanoyl)-3-oxooctanoate?
The InChIKey is YRYFUDZAEXOOKK-UHFFFAOYSA-K. The full InChI is InChI=1S/3C20H34O5.Al/c3*1-4-7-10-13-16(21)20(19(24)25,17(22)14-11-8-5-2)18(23)15-12-9-6-3;/h3*4-15H2,1-3H3,(H,24,25);/q;;;+3/p-3.
What are the key properties of bis[[2,2-di(hexanoyl)-3-oxooctanoyl]oxy]alumanyl 2,2-di(hexanoyl)-3-oxooctanoate?
bis[[2,2-di(hexanoyl)-3-oxooctanoyl]oxy]alumanyl 2,2-di(hexanoyl)-3-oxooctanoate has a molecular weight of 1087.42 g/mol, XLogP of 12.90, 51 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[2,2-di(hexanoyl)-3-oxooctanoyl]oxy]alumanyl 2,2-di(hexanoyl)-3-oxooctanoate is sourced from PubChem (CID 140527183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).