CID 170679450

C11H19GaO2 — CID 170679450

IUPAC—
SMILESCC(C)(C)C(=O)/C=C(\O[Ga])C(C)(C)C
InChIInChI=1S/C11H20O2.Ga/c1-10(2,3)8(12)7-9(13)11(4,5)6;/h7,12H,1-6H3;/q;+1/p-1/b8-7-;
InChIKeyKXLJYIBUIBOPLY-CFYXSCKTSA-M
MW252.99 g/mol
LogP2.63
Rot. Bonds2

About CID 170679450

CID 170679450 (PubChem CID 170679450) has the molecular formula C11H19GaO2 and a molecular weight of 252.99 g/mol.

Molecular Properties

Compound NameCID 170679450
PubChem CID170679450
Molecular FormulaC11H19GaO2
Molecular Weight252.99 g/mol
Exact Mass252.06
IUPAC Name—
SMILESCC(C)(C)C(=O)/C=C(\O[Ga])C(C)(C)C
InChIInChI=1S/C11H20O2.Ga/c1-10(2,3)8(12)7-9(13)11(4,5)6;/h7,12H,1-6H3;/q;+1/p-1/b8-7-;
InChIKeyKXLJYIBUIBOPLY-CFYXSCKTSA-M
XLogP2.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.99
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 170679450 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 170679450?
The IUPAC name of CID 170679450 (CID 170679450) is not available.
What is the SMILES notation for CID 170679450?
The canonical SMILES for CID 170679450 is CC(C)(C)C(=O)/C=C(\O[Ga])C(C)(C)C.
What is the InChIKey of CID 170679450?
The InChIKey is KXLJYIBUIBOPLY-CFYXSCKTSA-M. The full InChI is InChI=1S/C11H20O2.Ga/c1-10(2,3)8(12)7-9(13)11(4,5)6;/h7,12H,1-6H3;/q;+1/p-1/b8-7-;.
What are the key properties of CID 170679450?
CID 170679450 has a molecular weight of 252.99 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170679450 is sourced from PubChem (CID 170679450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).