5-(2-alumanyl-1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

C8H11AlO5 — CID 147019528

IUPAC5-(2-alumanyl-1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C(O)C[AlH2])C(=O)O1
InChIInChI=1S/C8H9O5.Al.2H/c1-4(9)5-6(10)12-8(2,3)13-7(5)11;;;/h9H,1H2,2-3H3;;;
InChIKeyAVKXPCWHRPSBLO-UHFFFAOYSA-N
MW214.15 g/mol
LogP-0.31
Rot. Bonds1

About 5-(2-alumanyl-1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

5-(2-alumanyl-1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 147019528) has the molecular formula C8H11AlO5 and a molecular weight of 214.15 g/mol. Its IUPAC name is 5-(2-alumanyl-1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-(2-alumanyl-1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID147019528
Molecular FormulaC8H11AlO5
Molecular Weight214.15 g/mol
Exact Mass214.04
IUPAC Name5-(2-alumanyl-1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C(O)C[AlH2])C(=O)O1
InChIInChI=1S/C8H9O5.Al.2H/c1-4(9)5-6(10)12-8(2,3)13-7(5)11;;;/h9H,1H2,2-3H3;;;
InChIKeyAVKXPCWHRPSBLO-UHFFFAOYSA-N
XLogP-0.31
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.15
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-alumanyl-1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-(2-alumanyl-1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 147019528) is 5-(2-alumanyl-1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-(2-alumanyl-1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-(2-alumanyl-1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=C(O)C[AlH2])C(=O)O1.
What is the InChIKey of 5-(2-alumanyl-1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is AVKXPCWHRPSBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9O5.Al.2H/c1-4(9)5-6(10)12-8(2,3)13-7(5)11;;;/h9H,1H2,2-3H3;;;.
What are the key properties of 5-(2-alumanyl-1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-(2-alumanyl-1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 214.15 g/mol, XLogP of -0.31, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-alumanyl-1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 147019528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).