4,4-dimethyl-2-(3,5,5,5-tetrachloro-2,2-dimethylpentyl)-5H-1,3-oxazole

C12H19Cl4NO — CID 23348000

IUPAC4,4-dimethyl-2-(3,5,5,5-tetrachloro-2,2-dimethylpentyl)-5H-1,3-oxazole
SMILESCC1(C)COC(CC(C)(C)C(Cl)CC(Cl)(Cl)Cl)=N1
InChIInChI=1S/C12H19Cl4NO/c1-10(2,8(13)5-12(14,15)16)6-9-17-11(3,4)7-18-9/h8H,5-7H2,1-4H3
InChIKeyHTAUYOFCAQXHNM-UHFFFAOYSA-N
MW335.10 g/mol
LogP4.98
Rot. Bonds4

About 4,4-dimethyl-2-(3,5,5,5-tetrachloro-2,2-dimethylpentyl)-5H-1,3-oxazole

4,4-dimethyl-2-(3,5,5,5-tetrachloro-2,2-dimethylpentyl)-5H-1,3-oxazole (PubChem CID 23348000) has the molecular formula C12H19Cl4NO and a molecular weight of 335.10 g/mol. Its IUPAC name is 4,4-dimethyl-2-(3,5,5,5-tetrachloro-2,2-dimethylpentyl)-5H-1,3-oxazole.

Molecular Properties

Compound Name4,4-dimethyl-2-(3,5,5,5-tetrachloro-2,2-dimethylpentyl)-5H-1,3-oxazole
PubChem CID23348000
Molecular FormulaC12H19Cl4NO
Molecular Weight335.10 g/mol
Exact Mass333.02
IUPAC Name4,4-dimethyl-2-(3,5,5,5-tetrachloro-2,2-dimethylpentyl)-5H-1,3-oxazole
SMILESCC1(C)COC(CC(C)(C)C(Cl)CC(Cl)(Cl)Cl)=N1
InChIInChI=1S/C12H19Cl4NO/c1-10(2,8(13)5-12(14,15)16)6-9-17-11(3,4)7-18-9/h8H,5-7H2,1-4H3
InChIKeyHTAUYOFCAQXHNM-UHFFFAOYSA-N
XLogP4.98
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.10
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-(3,5,5,5-tetrachloro-2,2-dimethylpentyl)-5H-1,3-oxazole?
The IUPAC name of 4,4-dimethyl-2-(3,5,5,5-tetrachloro-2,2-dimethylpentyl)-5H-1,3-oxazole (CID 23348000) is 4,4-dimethyl-2-(3,5,5,5-tetrachloro-2,2-dimethylpentyl)-5H-1,3-oxazole.
What is the SMILES notation for 4,4-dimethyl-2-(3,5,5,5-tetrachloro-2,2-dimethylpentyl)-5H-1,3-oxazole?
The canonical SMILES for 4,4-dimethyl-2-(3,5,5,5-tetrachloro-2,2-dimethylpentyl)-5H-1,3-oxazole is CC1(C)COC(CC(C)(C)C(Cl)CC(Cl)(Cl)Cl)=N1.
What is the InChIKey of 4,4-dimethyl-2-(3,5,5,5-tetrachloro-2,2-dimethylpentyl)-5H-1,3-oxazole?
The InChIKey is HTAUYOFCAQXHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19Cl4NO/c1-10(2,8(13)5-12(14,15)16)6-9-17-11(3,4)7-18-9/h8H,5-7H2,1-4H3.
What are the key properties of 4,4-dimethyl-2-(3,5,5,5-tetrachloro-2,2-dimethylpentyl)-5H-1,3-oxazole?
4,4-dimethyl-2-(3,5,5,5-tetrachloro-2,2-dimethylpentyl)-5H-1,3-oxazole has a molecular weight of 335.10 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-(3,5,5,5-tetrachloro-2,2-dimethylpentyl)-5H-1,3-oxazole is sourced from PubChem (CID 23348000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).