2-[bis(2-methylpropyl)alumanyl]-2-dipropylalumanyl-3-oxobutanal

C18H36Al2O2 — CID 88799003

IUPAC2-[bis(2-methylpropyl)alumanyl]-2-dipropylalumanyl-3-oxobutanal
SMILESCCC[Al](CCC)C(C=O)(C(C)=O)[Al](CC(C)C)CC(C)C
InChIInChI=1S/C4H4O2.2C4H9.2C3H7.2Al/c1-4(6)2-3-5;2*1-4(2)3;2*1-3-2;;/h3H,1H3;2*4H,1H2,2-3H3;2*1,3H2,2H3;;
InChIKeyQVXVMFSYZYJPPH-UHFFFAOYSA-N
MW338.45 g/mol
LogP5.18
Rot. Bonds12

About 2-[bis(2-methylpropyl)alumanyl]-2-dipropylalumanyl-3-oxobutanal

2-[bis(2-methylpropyl)alumanyl]-2-dipropylalumanyl-3-oxobutanal (PubChem CID 88799003) has the molecular formula C18H36Al2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 2-[bis(2-methylpropyl)alumanyl]-2-dipropylalumanyl-3-oxobutanal.

Molecular Properties

Compound Name2-[bis(2-methylpropyl)alumanyl]-2-dipropylalumanyl-3-oxobutanal
PubChem CID88799003
Molecular FormulaC18H36Al2O2
Molecular Weight338.45 g/mol
Exact Mass338.23
IUPAC Name2-[bis(2-methylpropyl)alumanyl]-2-dipropylalumanyl-3-oxobutanal
SMILESCCC[Al](CCC)C(C=O)(C(C)=O)[Al](CC(C)C)CC(C)C
InChIInChI=1S/C4H4O2.2C4H9.2C3H7.2Al/c1-4(6)2-3-5;2*1-4(2)3;2*1-3-2;;/h3H,1H3;2*4H,1H2,2-3H3;2*1,3H2,2H3;;
InChIKeyQVXVMFSYZYJPPH-UHFFFAOYSA-N
XLogP5.18
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-methylpropyl)alumanyl]-2-dipropylalumanyl-3-oxobutanal?
The IUPAC name of 2-[bis(2-methylpropyl)alumanyl]-2-dipropylalumanyl-3-oxobutanal (CID 88799003) is 2-[bis(2-methylpropyl)alumanyl]-2-dipropylalumanyl-3-oxobutanal.
What is the SMILES notation for 2-[bis(2-methylpropyl)alumanyl]-2-dipropylalumanyl-3-oxobutanal?
The canonical SMILES for 2-[bis(2-methylpropyl)alumanyl]-2-dipropylalumanyl-3-oxobutanal is CCC[Al](CCC)C(C=O)(C(C)=O)[Al](CC(C)C)CC(C)C.
What is the InChIKey of 2-[bis(2-methylpropyl)alumanyl]-2-dipropylalumanyl-3-oxobutanal?
The InChIKey is QVXVMFSYZYJPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O2.2C4H9.2C3H7.2Al/c1-4(6)2-3-5;2*1-4(2)3;2*1-3-2;;/h3H,1H3;2*4H,1H2,2-3H3;2*1,3H2,2H3;;.
What are the key properties of 2-[bis(2-methylpropyl)alumanyl]-2-dipropylalumanyl-3-oxobutanal?
2-[bis(2-methylpropyl)alumanyl]-2-dipropylalumanyl-3-oxobutanal has a molecular weight of 338.45 g/mol, XLogP of 5.18, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-methylpropyl)alumanyl]-2-dipropylalumanyl-3-oxobutanal is sourced from PubChem (CID 88799003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).