aluminum tris((Z)-4-[(Z)-octadec-9-enyl]-3-oxodocos-13-enoate)

C120H219AlO9 — CID 162133820

IUPACaluminum tris((Z)-4-[(Z)-octadec-9-enyl]-3-oxodocos-13-enoate)
SMILESCCCCCCCC/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)C(=O)CC(=O)[O-].CCCCCCCC/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)C(=O)CC(=O)[O-].CCCCCCCC/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)C(=O)CC(=O)[O-].[Al+3]
InChIInChI=1S/3C40H74O3.Al/c3*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(39(41)37-40(42)43)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h3*17-20,38H,3-16,21-37H2,1-2H3,(H,42,43);/q;;;+3/p-3/b3*19-17-,20-18-;
InChIKeyZIZUBWZQLFWBEV-WJUSBNTKSA-K
MW1833.04 g/mol
LogP36.12
Rot. Bonds105

About aluminum tris((Z)-4-[(Z)-octadec-9-enyl]-3-oxodocos-13-enoate)

aluminum tris((Z)-4-[(Z)-octadec-9-enyl]-3-oxodocos-13-enoate) (PubChem CID 162133820) has the molecular formula C120H219AlO9 and a molecular weight of 1833.04 g/mol. Its IUPAC name is aluminum tris((Z)-4-[(Z)-octadec-9-enyl]-3-oxodocos-13-enoate).

Molecular Properties

Compound Namealuminum tris((Z)-4-[(Z)-octadec-9-enyl]-3-oxodocos-13-enoate)
PubChem CID162133820
Molecular FormulaC120H219AlO9
Molecular Weight1833.04 g/mol
Exact Mass1831.65
IUPAC Namealuminum tris((Z)-4-[(Z)-octadec-9-enyl]-3-oxodocos-13-enoate)
SMILESCCCCCCCC/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)C(=O)CC(=O)[O-].CCCCCCCC/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)C(=O)CC(=O)[O-].CCCCCCCC/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)C(=O)CC(=O)[O-].[Al+3]
InChIInChI=1S/3C40H74O3.Al/c3*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(39(41)37-40(42)43)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h3*17-20,38H,3-16,21-37H2,1-2H3,(H,42,43);/q;;;+3/p-3/b3*19-17-,20-18-;
InChIKeyZIZUBWZQLFWBEV-WJUSBNTKSA-K
XLogP36.12
TPSA171.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds105
Heavy Atoms130
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001833.04
LogP ≤ 536.12
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

zinc bis(4-octyl-3-oxododecanoate)
CID 88804232
sodium (Z)-2-hexadecyloctadec-9-enoate
CID 174999007
potassium (E)-3-carboxytricos-11-enoate
CID 101278038
potassium (E)-3-carboxytricos-12-enoate
CID 101278039
2-icos-11-enyltetracos-15-enoic acid
CID 54547643
(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid
CID 87920196
2-[(Z)-tetradec-7-enyl]icosanoic acid
CID 56844148
2-hexadecylicos-11-enamide
CID 173011844
sodium (Z)-2-(2-sulfoethyl)octadec-9-enoate
CID 87091618
19,21-di(heptadecyl)nonatriaconta-6,9,30,33-tetraen-20-one
CID 123225204
2-hexadecyloctadec-9-enoyl 2-hexadecyloctadec-9-enoate
CID 173425586
2-[(Z)-octadec-9-enyl]hexanediamide
CID 174792475

Frequently Asked Questions

What is the IUPAC name of aluminum tris((Z)-4-[(Z)-octadec-9-enyl]-3-oxodocos-13-enoate)?
The IUPAC name of aluminum tris((Z)-4-[(Z)-octadec-9-enyl]-3-oxodocos-13-enoate) (CID 162133820) is aluminum tris((Z)-4-[(Z)-octadec-9-enyl]-3-oxodocos-13-enoate).
What is the SMILES notation for aluminum tris((Z)-4-[(Z)-octadec-9-enyl]-3-oxodocos-13-enoate)?
The canonical SMILES for aluminum tris((Z)-4-[(Z)-octadec-9-enyl]-3-oxodocos-13-enoate) is CCCCCCCC/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)C(=O)CC(=O)[O-].CCCCCCCC/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)C(=O)CC(=O)[O-].CCCCCCCC/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)C(=O)CC(=O)[O-].[Al+3].
What is the InChIKey of aluminum tris((Z)-4-[(Z)-octadec-9-enyl]-3-oxodocos-13-enoate)?
The InChIKey is ZIZUBWZQLFWBEV-WJUSBNTKSA-K. The full InChI is InChI=1S/3C40H74O3.Al/c3*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(39(41)37-40(42)43)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h3*17-20,38H,3-16,21-37H2,1-2H3,(H,42,43);/q;;;+3/p-3/b3*19-17-,20-18-;.
What are the key properties of aluminum tris((Z)-4-[(Z)-octadec-9-enyl]-3-oxodocos-13-enoate)?
aluminum tris((Z)-4-[(Z)-octadec-9-enyl]-3-oxodocos-13-enoate) has a molecular weight of 1833.04 g/mol, XLogP of 36.12, 105 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum tris((Z)-4-[(Z)-octadec-9-enyl]-3-oxodocos-13-enoate) is sourced from PubChem (CID 162133820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).