di(propan-2-yloxy)alumanyl 3-oxohexanoate

C12H23AlO5 — CID 16712262

IUPACdi(propan-2-yloxy)alumanyl 3-oxohexanoate
SMILESCCCC(=O)CC(=O)O[Al](OC(C)C)OC(C)C
InChIInChI=1S/C6H10O3.2C3H7O.Al/c1-2-3-5(7)4-6(8)9;2*1-3(2)4;/h2-4H2,1H3,(H,8,9);2*3H,1-2H3;/q;2*-1;+3/p-1
InChIKeyVWCZQUKAVAOZTQ-UHFFFAOYSA-M
MW274.29 g/mol
LogP2.12
Rot. Bonds9

About di(propan-2-yloxy)alumanyl 3-oxohexanoate

di(propan-2-yloxy)alumanyl 3-oxohexanoate (PubChem CID 16712262) has the molecular formula C12H23AlO5 and a molecular weight of 274.29 g/mol. Its IUPAC name is di(propan-2-yloxy)alumanyl 3-oxohexanoate.

Molecular Properties

Compound Namedi(propan-2-yloxy)alumanyl 3-oxohexanoate
PubChem CID16712262
Molecular FormulaC12H23AlO5
Molecular Weight274.29 g/mol
Exact Mass274.14
IUPAC Namedi(propan-2-yloxy)alumanyl 3-oxohexanoate
SMILESCCCC(=O)CC(=O)O[Al](OC(C)C)OC(C)C
InChIInChI=1S/C6H10O3.2C3H7O.Al/c1-2-3-5(7)4-6(8)9;2*1-3(2)4;/h2-4H2,1H3,(H,8,9);2*3H,1-2H3;/q;2*-1;+3/p-1
InChIKeyVWCZQUKAVAOZTQ-UHFFFAOYSA-M
XLogP2.12
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of di(propan-2-yloxy)alumanyl 3-oxohexanoate?
The IUPAC name of di(propan-2-yloxy)alumanyl 3-oxohexanoate (CID 16712262) is di(propan-2-yloxy)alumanyl 3-oxohexanoate.
What is the SMILES notation for di(propan-2-yloxy)alumanyl 3-oxohexanoate?
The canonical SMILES for di(propan-2-yloxy)alumanyl 3-oxohexanoate is CCCC(=O)CC(=O)O[Al](OC(C)C)OC(C)C.
What is the InChIKey of di(propan-2-yloxy)alumanyl 3-oxohexanoate?
The InChIKey is VWCZQUKAVAOZTQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O3.2C3H7O.Al/c1-2-3-5(7)4-6(8)9;2*1-3(2)4;/h2-4H2,1H3,(H,8,9);2*3H,1-2H3;/q;2*-1;+3/p-1.
What are the key properties of di(propan-2-yloxy)alumanyl 3-oxohexanoate?
di(propan-2-yloxy)alumanyl 3-oxohexanoate has a molecular weight of 274.29 g/mol, XLogP of 2.12, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for di(propan-2-yloxy)alumanyl 3-oxohexanoate is sourced from PubChem (CID 16712262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).