CID 167632859

C12H30Al2N2O9 — CID 167632859

IUPAC—
SMILESCC(=O)N(C)CCO.CC(=O)OC(C)=O.CNCCO.O.O.O=[Al].[Al]
InChIInChI=1S/C5H11NO2.C4H6O3.C3H9NO.2Al.2H2O.O/c1-5(8)6(2)3-4-7;1-3(5)7-4(2)6;1-4-2-3-5;;;;;/h7H,3-4H2,1-2H3;1-2H3;4-5H,2-3H2,1H3;;;2*1H2;
InChIKeyWPUJXBYKGDYYEO-UHFFFAOYSA-N
MW400.34 g/mol
LogP-3.78
Rot. Bonds4

About CID 167632859

CID 167632859 (PubChem CID 167632859) has the molecular formula C12H30Al2N2O9 and a molecular weight of 400.34 g/mol.

Molecular Properties

Compound NameCID 167632859
PubChem CID167632859
Molecular FormulaC12H30Al2N2O9
Molecular Weight400.34 g/mol
Exact Mass400.16
IUPAC Name—
SMILESCC(=O)N(C)CCO.CC(=O)OC(C)=O.CNCCO.O.O.O=[Al].[Al]
InChIInChI=1S/C5H11NO2.C4H6O3.C3H9NO.2Al.2H2O.O/c1-5(8)6(2)3-4-7;1-3(5)7-4(2)6;1-4-2-3-5;;;;;/h7H,3-4H2,1-2H3;1-2H3;4-5H,2-3H2,1H3;;;2*1H2;
InChIKeyWPUJXBYKGDYYEO-UHFFFAOYSA-N
XLogP-3.78
TPSA196.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.34
LogP ≤ 5-3.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 CID 167632859?
The IUPAC name of CID 167632859 (CID 167632859) is not available.
What is the SMILES notation for CID 167632859?
The canonical SMILES for CID 167632859 is CC(=O)N(C)CCO.CC(=O)OC(C)=O.CNCCO.O.O.O=[Al].[Al].
What is the InChIKey of CID 167632859?
The InChIKey is WPUJXBYKGDYYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2.C4H6O3.C3H9NO.2Al.2H2O.O/c1-5(8)6(2)3-4-7;1-3(5)7-4(2)6;1-4-2-3-5;;;;;/h7H,3-4H2,1-2H3;1-2H3;4-5H,2-3H2,1H3;;;2*1H2;.
What are the key properties of CID 167632859?
CID 167632859 has a molecular weight of 400.34 g/mol, XLogP of -3.78, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167632859 is sourced from PubChem (CID 167632859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).