bis((Z)-4-ethyl-4-[(Z)-octadec-9-enyl]-3-oxodocos-13-enoate);propan-2-yloxyaluminum(2+)

C87H161AlO7 — CID 175773927

IUPACbis((Z)-4-ethyl-4-[(Z)-octadec-9-enyl]-3-oxodocos-13-enoate);propan-2-yloxyaluminum(2+)
SMILESCC(C)O[Al+2].CCCCCCCC/C=C\CCCCCCCCC(CC)(CCCCCCCC/C=C\CCCCCCCC)C(=O)CC(=O)[O-].CCCCCCCC/C=C\CCCCCCCCC(CC)(CCCCCCCC/C=C\CCCCCCCC)C(=O)CC(=O)[O-]
InChIInChI=1S/2C42H78O3.C3H7O.Al/c2*1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(6-3,40(43)39-41(44)45)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;1-3(2)4;/h2*19-22H,4-18,23-39H2,1-3H3,(H,44,45);3H,1-2H3;/q;;-1;+3/p-2/b2*21-19-,22-20-;;
InChIKeyXTISTMTXLZOHHT-FIMSKHTFSA-L
MW1346.22 g/mol
LogP26.39
Rot. Bonds73

About bis((Z)-4-ethyl-4-[(Z)-octadec-9-enyl]-3-oxodocos-13-enoate);propan-2-yloxyaluminum(2+)

bis((Z)-4-ethyl-4-[(Z)-octadec-9-enyl]-3-oxodocos-13-enoate);propan-2-yloxyaluminum(2+) (PubChem CID 175773927) has the molecular formula C87H161AlO7 and a molecular weight of 1346.22 g/mol. Its IUPAC name is bis((Z)-4-ethyl-4-[(Z)-octadec-9-enyl]-3-oxodocos-13-enoate);propan-2-yloxyaluminum(2+).

Molecular Properties

Compound Namebis((Z)-4-ethyl-4-[(Z)-octadec-9-enyl]-3-oxodocos-13-enoate);propan-2-yloxyaluminum(2+)
PubChem CID175773927
Molecular FormulaC87H161AlO7
Molecular Weight1346.22 g/mol
Exact Mass1345.21
IUPAC Namebis((Z)-4-ethyl-4-[(Z)-octadec-9-enyl]-3-oxodocos-13-enoate);propan-2-yloxyaluminum(2+)
SMILESCC(C)O[Al+2].CCCCCCCC/C=C\CCCCCCCCC(CC)(CCCCCCCC/C=C\CCCCCCCC)C(=O)CC(=O)[O-].CCCCCCCC/C=C\CCCCCCCCC(CC)(CCCCCCCC/C=C\CCCCCCCC)C(=O)CC(=O)[O-]
InChIInChI=1S/2C42H78O3.C3H7O.Al/c2*1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(6-3,40(43)39-41(44)45)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;1-3(2)4;/h2*19-22H,4-18,23-39H2,1-3H3,(H,44,45);3H,1-2H3;/q;;-1;+3/p-2/b2*21-19-,22-20-;;
InChIKeyXTISTMTXLZOHHT-FIMSKHTFSA-L
XLogP26.39
TPSA123.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds73
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001346.22
LogP ≤ 526.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(Z,3R)-3-hydroxy-3-[hydroxy-(trimethylazaniumyl)methyl]henicos-12-enoate
CID 140592476
alumane;(Z)-2,2-bis(2-methylpropyl)octadec-9-enoic acid
CID 175578247
octadec-9-enoate;tris(propan-2-olate);titanium(4+)
CID 173481476
tris((Z)-icos-11-enoate);neodymium(3+)
CID 175691985
(E)-triacont-15-enoate
CID 59800253
hexakis((Z)-octadec-9-enoate);uranium
CID 173422763
(E)-tetradec-5-enoate
CID 22378170
aluminum tris((Z)-4-[(Z)-octadec-9-enyl]-3-oxodocos-13-enoate)
CID 162133820
calcium;(Z)-octadec-9-enamide;carbonate
CID 87780196
2-[[(Z)-1,1-dihydroxynonadec-10-enyl]amino]acetic acid
CID 129115111
tris(octadec-9-enoate);thulium(3+)
CID 173065522
iron(3+);(Z)-octadec-9-enoate
CID 22297787

Frequently Asked Questions

What is the IUPAC name of bis((Z)-4-ethyl-4-[(Z)-octadec-9-enyl]-3-oxodocos-13-enoate);propan-2-yloxyaluminum(2+)?
The IUPAC name of bis((Z)-4-ethyl-4-[(Z)-octadec-9-enyl]-3-oxodocos-13-enoate);propan-2-yloxyaluminum(2+) (CID 175773927) is bis((Z)-4-ethyl-4-[(Z)-octadec-9-enyl]-3-oxodocos-13-enoate);propan-2-yloxyaluminum(2+).
What is the SMILES notation for bis((Z)-4-ethyl-4-[(Z)-octadec-9-enyl]-3-oxodocos-13-enoate);propan-2-yloxyaluminum(2+)?
The canonical SMILES for bis((Z)-4-ethyl-4-[(Z)-octadec-9-enyl]-3-oxodocos-13-enoate);propan-2-yloxyaluminum(2+) is CC(C)O[Al+2].CCCCCCCC/C=C\CCCCCCCCC(CC)(CCCCCCCC/C=C\CCCCCCCC)C(=O)CC(=O)[O-].CCCCCCCC/C=C\CCCCCCCCC(CC)(CCCCCCCC/C=C\CCCCCCCC)C(=O)CC(=O)[O-].
What is the InChIKey of bis((Z)-4-ethyl-4-[(Z)-octadec-9-enyl]-3-oxodocos-13-enoate);propan-2-yloxyaluminum(2+)?
The InChIKey is XTISTMTXLZOHHT-FIMSKHTFSA-L. The full InChI is InChI=1S/2C42H78O3.C3H7O.Al/c2*1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(6-3,40(43)39-41(44)45)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;1-3(2)4;/h2*19-22H,4-18,23-39H2,1-3H3,(H,44,45);3H,1-2H3;/q;;-1;+3/p-2/b2*21-19-,22-20-;;.
What are the key properties of bis((Z)-4-ethyl-4-[(Z)-octadec-9-enyl]-3-oxodocos-13-enoate);propan-2-yloxyaluminum(2+)?
bis((Z)-4-ethyl-4-[(Z)-octadec-9-enyl]-3-oxodocos-13-enoate);propan-2-yloxyaluminum(2+) has a molecular weight of 1346.22 g/mol, XLogP of 26.39, 73 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-4-ethyl-4-[(Z)-octadec-9-enyl]-3-oxodocos-13-enoate);propan-2-yloxyaluminum(2+) is sourced from PubChem (CID 175773927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).