bis(3-oxodecanoyloxy)alumanyl 3-oxodecanoate

C30H51AlO9 — CID 140689647

IUPACbis(3-oxodecanoyloxy)alumanyl 3-oxodecanoate
SMILESCCCCCCCC(=O)CC(=O)O[Al](OC(=O)CC(=O)CCCCCCC)OC(=O)CC(=O)CCCCCCC
InChIInChI=1S/3C10H18O3.Al/c3*1-2-3-4-5-6-7-9(11)8-10(12)13;/h3*2-8H2,1H3,(H,12,13);/q;;;+3/p-3
InChIKeyBIEGWZQTUUBSQO-UHFFFAOYSA-K
MW582.71 g/mol
LogP6.56
Rot. Bonds27

About bis(3-oxodecanoyloxy)alumanyl 3-oxodecanoate

bis(3-oxodecanoyloxy)alumanyl 3-oxodecanoate (PubChem CID 140689647) has the molecular formula C30H51AlO9 and a molecular weight of 582.71 g/mol. Its IUPAC name is bis(3-oxodecanoyloxy)alumanyl 3-oxodecanoate.

Molecular Properties

Compound Namebis(3-oxodecanoyloxy)alumanyl 3-oxodecanoate
PubChem CID140689647
Molecular FormulaC30H51AlO9
Molecular Weight582.71 g/mol
Exact Mass582.33
IUPAC Namebis(3-oxodecanoyloxy)alumanyl 3-oxodecanoate
SMILESCCCCCCCC(=O)CC(=O)O[Al](OC(=O)CC(=O)CCCCCCC)OC(=O)CC(=O)CCCCCCC
InChIInChI=1S/3C10H18O3.Al/c3*1-2-3-4-5-6-7-9(11)8-10(12)13;/h3*2-8H2,1H3,(H,12,13);/q;;;+3/p-3
InChIKeyBIEGWZQTUUBSQO-UHFFFAOYSA-K
XLogP6.56
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.71
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

copper methyl 3-oxoicosanoate
CID 158027661
heptacosane-10,12-dione
CID 14235516
methyl 3,5-dioxohexadecanoate
CID 11403794
butyl 3-oxodecanoate
CID 101282177
propan-2-yl 3-oxononanoate
CID 57126461
methyl 8-oxotridecanoate
CID 14454473
methyl 6-oxoicosanoate
CID 57100590
methyl 7-oxoicosanoate
CID 86186885
pentacosan-7-one
CID 54551687
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
octacosan-8-one
CID 86052342

Frequently Asked Questions

What is the IUPAC name of bis(3-oxodecanoyloxy)alumanyl 3-oxodecanoate?
The IUPAC name of bis(3-oxodecanoyloxy)alumanyl 3-oxodecanoate (CID 140689647) is bis(3-oxodecanoyloxy)alumanyl 3-oxodecanoate.
What is the SMILES notation for bis(3-oxodecanoyloxy)alumanyl 3-oxodecanoate?
The canonical SMILES for bis(3-oxodecanoyloxy)alumanyl 3-oxodecanoate is CCCCCCCC(=O)CC(=O)O[Al](OC(=O)CC(=O)CCCCCCC)OC(=O)CC(=O)CCCCCCC.
What is the InChIKey of bis(3-oxodecanoyloxy)alumanyl 3-oxodecanoate?
The InChIKey is BIEGWZQTUUBSQO-UHFFFAOYSA-K. The full InChI is InChI=1S/3C10H18O3.Al/c3*1-2-3-4-5-6-7-9(11)8-10(12)13;/h3*2-8H2,1H3,(H,12,13);/q;;;+3/p-3.
What are the key properties of bis(3-oxodecanoyloxy)alumanyl 3-oxodecanoate?
bis(3-oxodecanoyloxy)alumanyl 3-oxodecanoate has a molecular weight of 582.71 g/mol, XLogP of 6.56, 27 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-oxodecanoyloxy)alumanyl 3-oxodecanoate is sourced from PubChem (CID 140689647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).