(Z)-2-bis[[(Z)-4-oxohept-2-en-2-yl]oxy]alumanyloxyhept-2-en-4-one

C21H33AlO6 — CID 139990275

IUPAC(Z)-2-bis[[(Z)-4-oxohept-2-en-2-yl]oxy]alumanyloxyhept-2-en-4-one
SMILESCCCC(=O)/C=C(/C)O[Al](O/C(C)=C\C(=O)CCC)O/C(C)=C\C(=O)CCC
InChIInChI=1S/3C7H12O2.Al/c3*1-3-4-7(9)5-6(2)8;/h3*5,8H,3-4H2,1-2H3;/q;;;+3/p-3/b3*6-5-;
InChIKeyMZDZCCIYLJLCRK-YFTRRBBBSA-K
MW408.47 g/mol
LogP4.84
Rot. Bonds15

About (Z)-2-bis[[(Z)-4-oxohept-2-en-2-yl]oxy]alumanyloxyhept-2-en-4-one

(Z)-2-bis[[(Z)-4-oxohept-2-en-2-yl]oxy]alumanyloxyhept-2-en-4-one (PubChem CID 139990275) has the molecular formula C21H33AlO6 and a molecular weight of 408.47 g/mol. Its IUPAC name is (Z)-2-bis[[(Z)-4-oxohept-2-en-2-yl]oxy]alumanyloxyhept-2-en-4-one.

Molecular Properties

Compound Name(Z)-2-bis[[(Z)-4-oxohept-2-en-2-yl]oxy]alumanyloxyhept-2-en-4-one
PubChem CID139990275
Molecular FormulaC21H33AlO6
Molecular Weight408.47 g/mol
Exact Mass408.21
IUPAC Name(Z)-2-bis[[(Z)-4-oxohept-2-en-2-yl]oxy]alumanyloxyhept-2-en-4-one
SMILESCCCC(=O)/C=C(/C)O[Al](O/C(C)=C\C(=O)CCC)O/C(C)=C\C(=O)CCC
InChIInChI=1S/3C7H12O2.Al/c3*1-3-4-7(9)5-6(2)8;/h3*5,8H,3-4H2,1-2H3;/q;;;+3/p-3/b3*6-5-;
InChIKeyMZDZCCIYLJLCRK-YFTRRBBBSA-K
XLogP4.84
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2-bis[[(Z)-4-oxohept-2-en-2-yl]oxy]alumanyloxyhept-2-en-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-2-bis[[(Z)-4-oxohept-2-en-2-yl]oxy]alumanyloxyhept-2-en-4-one?
The IUPAC name of (Z)-2-bis[[(Z)-4-oxohept-2-en-2-yl]oxy]alumanyloxyhept-2-en-4-one (CID 139990275) is (Z)-2-bis[[(Z)-4-oxohept-2-en-2-yl]oxy]alumanyloxyhept-2-en-4-one.
What is the SMILES notation for (Z)-2-bis[[(Z)-4-oxohept-2-en-2-yl]oxy]alumanyloxyhept-2-en-4-one?
The canonical SMILES for (Z)-2-bis[[(Z)-4-oxohept-2-en-2-yl]oxy]alumanyloxyhept-2-en-4-one is CCCC(=O)/C=C(/C)O[Al](O/C(C)=C\C(=O)CCC)O/C(C)=C\C(=O)CCC.
What is the InChIKey of (Z)-2-bis[[(Z)-4-oxohept-2-en-2-yl]oxy]alumanyloxyhept-2-en-4-one?
The InChIKey is MZDZCCIYLJLCRK-YFTRRBBBSA-K. The full InChI is InChI=1S/3C7H12O2.Al/c3*1-3-4-7(9)5-6(2)8;/h3*5,8H,3-4H2,1-2H3;/q;;;+3/p-3/b3*6-5-;.
What are the key properties of (Z)-2-bis[[(Z)-4-oxohept-2-en-2-yl]oxy]alumanyloxyhept-2-en-4-one?
(Z)-2-bis[[(Z)-4-oxohept-2-en-2-yl]oxy]alumanyloxyhept-2-en-4-one has a molecular weight of 408.47 g/mol, XLogP of 4.84, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-bis[[(Z)-4-oxohept-2-en-2-yl]oxy]alumanyloxyhept-2-en-4-one is sourced from PubChem (CID 139990275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).