bis(2-methylhex-2-enoyloxy)alumanyl 2-methylhex-2-enoate

C21H33AlO6 — CID 139616676

IUPACbis(2-methylhex-2-enoyloxy)alumanyl 2-methylhex-2-enoate
SMILESCCCC=C(C)C(=O)O[Al](OC(=O)C(C)=CCCC)OC(=O)C(C)=CCCC
InChIInChI=1S/3C7H12O2.Al/c3*1-3-4-5-6(2)7(8)9;/h3*5H,3-4H2,1-2H3,(H,8,9);/q;;;+3/p-3
InChIKeyYTKPELMPJTZHMO-UHFFFAOYSA-K
MW408.47 g/mol
LogP4.84
Rot. Bonds12

About bis(2-methylhex-2-enoyloxy)alumanyl 2-methylhex-2-enoate

bis(2-methylhex-2-enoyloxy)alumanyl 2-methylhex-2-enoate (PubChem CID 139616676) has the molecular formula C21H33AlO6 and a molecular weight of 408.47 g/mol. Its IUPAC name is bis(2-methylhex-2-enoyloxy)alumanyl 2-methylhex-2-enoate.

Molecular Properties

Compound Namebis(2-methylhex-2-enoyloxy)alumanyl 2-methylhex-2-enoate
PubChem CID139616676
Molecular FormulaC21H33AlO6
Molecular Weight408.47 g/mol
Exact Mass408.21
IUPAC Namebis(2-methylhex-2-enoyloxy)alumanyl 2-methylhex-2-enoate
SMILESCCCC=C(C)C(=O)O[Al](OC(=O)C(C)=CCCC)OC(=O)C(C)=CCCC
InChIInChI=1S/3C7H12O2.Al/c3*1-3-4-5-6(2)7(8)9;/h3*5H,3-4H2,1-2H3,(H,8,9);/q;;;+3/p-3
InChIKeyYTKPELMPJTZHMO-UHFFFAOYSA-K
XLogP4.84
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-2-methylhex-2-enoate
CID 5364816
N-chloro-2-methylhex-2-enamide
CID 140536869
sulfo (E)-2-methylhex-2-enoate
CID 87119390
carbamoyl 2-methylhex-2-eneperoxoate
CID 173307552
N-methoxy-2-methylhex-2-enamide
CID 159177287
1-oxopropan-2-yl 2-methylhex-2-enoate
CID 175307016
3-hydroxypropyl 2-methylhex-2-enoate
CID 139671823
CID 156828344
CID 156828344
2-methylhex-2-enoic acid;tetrahydrofluoride
CID 174467468
bis(2-methylpropyl)silyl 2-methylhex-2-enoate
CID 175540666
2-methylhex-2-enamide;hydrochloride
CID 141109029
[(Z)-2-ethylhex-2-enoyl] (Z)-2-ethylhex-2-enoate
CID 87703227

Frequently Asked Questions

What is the IUPAC name of bis(2-methylhex-2-enoyloxy)alumanyl 2-methylhex-2-enoate?
The IUPAC name of bis(2-methylhex-2-enoyloxy)alumanyl 2-methylhex-2-enoate (CID 139616676) is bis(2-methylhex-2-enoyloxy)alumanyl 2-methylhex-2-enoate.
What is the SMILES notation for bis(2-methylhex-2-enoyloxy)alumanyl 2-methylhex-2-enoate?
The canonical SMILES for bis(2-methylhex-2-enoyloxy)alumanyl 2-methylhex-2-enoate is CCCC=C(C)C(=O)O[Al](OC(=O)C(C)=CCCC)OC(=O)C(C)=CCCC.
What is the InChIKey of bis(2-methylhex-2-enoyloxy)alumanyl 2-methylhex-2-enoate?
The InChIKey is YTKPELMPJTZHMO-UHFFFAOYSA-K. The full InChI is InChI=1S/3C7H12O2.Al/c3*1-3-4-5-6(2)7(8)9;/h3*5H,3-4H2,1-2H3,(H,8,9);/q;;;+3/p-3.
What are the key properties of bis(2-methylhex-2-enoyloxy)alumanyl 2-methylhex-2-enoate?
bis(2-methylhex-2-enoyloxy)alumanyl 2-methylhex-2-enoate has a molecular weight of 408.47 g/mol, XLogP of 4.84, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylhex-2-enoyloxy)alumanyl 2-methylhex-2-enoate is sourced from PubChem (CID 139616676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).