2,4,4-trimethyl-6-[2-methyl-1-[1-(2-methylpropyl)triazol-4-yl]propan-2-yl]oxyhexan-3-one

C19H35N3O2 — CID 155411554

IUPAC2,4,4-trimethyl-6-[2-methyl-1-[1-(2-methylpropyl)triazol-4-yl]propan-2-yl]oxyhexan-3-one
SMILESCC(C)Cn1cc(CC(C)(C)OCCC(C)(C)C(=O)C(C)C)nn1
InChIInChI=1S/C19H35N3O2/c1-14(2)12-22-13-16(20-21-22)11-19(7,8)24-10-9-18(5,6)17(23)15(3)4/h13-15H,9-12H2,1-8H3
InChIKeyYMCATBSPNMOBBH-UHFFFAOYSA-N
MW337.51 g/mol
LogP3.91
Rot. Bonds10

About 2,4,4-trimethyl-6-[2-methyl-1-[1-(2-methylpropyl)triazol-4-yl]propan-2-yl]oxyhexan-3-one

2,4,4-trimethyl-6-[2-methyl-1-[1-(2-methylpropyl)triazol-4-yl]propan-2-yl]oxyhexan-3-one (PubChem CID 155411554) has the molecular formula C19H35N3O2 and a molecular weight of 337.51 g/mol. Its IUPAC name is 2,4,4-trimethyl-6-[2-methyl-1-[1-(2-methylpropyl)triazol-4-yl]propan-2-yl]oxyhexan-3-one.

Molecular Properties

Compound Name2,4,4-trimethyl-6-[2-methyl-1-[1-(2-methylpropyl)triazol-4-yl]propan-2-yl]oxyhexan-3-one
PubChem CID155411554
Molecular FormulaC19H35N3O2
Molecular Weight337.51 g/mol
Exact Mass337.27
IUPAC Name2,4,4-trimethyl-6-[2-methyl-1-[1-(2-methylpropyl)triazol-4-yl]propan-2-yl]oxyhexan-3-one
SMILESCC(C)Cn1cc(CC(C)(C)OCCC(C)(C)C(=O)C(C)C)nn1
InChIInChI=1S/C19H35N3O2/c1-14(2)12-22-13-16(20-21-22)11-19(7,8)24-10-9-18(5,6)17(23)15(3)4/h13-15H,9-12H2,1-8H3
InChIKeyYMCATBSPNMOBBH-UHFFFAOYSA-N
XLogP3.91
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.51
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,4,4-trimethyl-6-[2-methyl-1-[1-(2-methylpropyl)triazol-4-yl]propan-2-yl]oxyhexan-3-one with MolForge

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

Launch Full Analysis

Related Compounds

3,3-dimethyl-5-[methyl-[[1-(2-methylpropyl)triazol-4-yl]methyl]amino]pentan-2-one
CID 170303022
3-methyl-3-[4-[2-methyl-2-(3-methylbutoxy)propyl]triazol-1-yl]butan-1-ol
CID 178017263
4-ethyl-1-(2-methylpropyl)triazole
CID 89281755
4-(chloromethyl)-1-(2-methylpropyl)triazole
CID 62399892
2-methyl-1-[1-(2-methylpropyl)triazol-4-yl]propan-1-one
CID 130383213
1-[2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethoxy]-4-methylpentan-3-one
CID 171574479
2,2-dimethyl-3-[1-[(2S)-2-(methylamino)-3-oxobutyl]triazol-4-yl]propanoic acid
CID 163667257
4-methyl-1-[2-[1-(2-methylpropyl)triazol-4-yl]ethylamino]pentan-3-one
CID 169289986
ethane;1-[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]pentan-3-one;2-methylpropan-1-ol
CID 167447993
4-(2-bromoethyl)-1-(2-methylpropyl)triazole
CID 62395497
4-(methylaminomethyl)-N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide
CID 142346814
tert-butyl N-[1-[4-(2-hydroxy-2-methylbutyl)triazol-1-yl]propan-2-yl]carbamate
CID 126827719

Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-6-[2-methyl-1-[1-(2-methylpropyl)triazol-4-yl]propan-2-yl]oxyhexan-3-one?
The IUPAC name of 2,4,4-trimethyl-6-[2-methyl-1-[1-(2-methylpropyl)triazol-4-yl]propan-2-yl]oxyhexan-3-one (CID 155411554) is 2,4,4-trimethyl-6-[2-methyl-1-[1-(2-methylpropyl)triazol-4-yl]propan-2-yl]oxyhexan-3-one.
What is the SMILES notation for 2,4,4-trimethyl-6-[2-methyl-1-[1-(2-methylpropyl)triazol-4-yl]propan-2-yl]oxyhexan-3-one?
The canonical SMILES for 2,4,4-trimethyl-6-[2-methyl-1-[1-(2-methylpropyl)triazol-4-yl]propan-2-yl]oxyhexan-3-one is CC(C)Cn1cc(CC(C)(C)OCCC(C)(C)C(=O)C(C)C)nn1.
What is the InChIKey of 2,4,4-trimethyl-6-[2-methyl-1-[1-(2-methylpropyl)triazol-4-yl]propan-2-yl]oxyhexan-3-one?
The InChIKey is YMCATBSPNMOBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N3O2/c1-14(2)12-22-13-16(20-21-22)11-19(7,8)24-10-9-18(5,6)17(23)15(3)4/h13-15H,9-12H2,1-8H3.
What are the key properties of 2,4,4-trimethyl-6-[2-methyl-1-[1-(2-methylpropyl)triazol-4-yl]propan-2-yl]oxyhexan-3-one?
2,4,4-trimethyl-6-[2-methyl-1-[1-(2-methylpropyl)triazol-4-yl]propan-2-yl]oxyhexan-3-one has a molecular weight of 337.51 g/mol, XLogP of 3.91, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-6-[2-methyl-1-[1-(2-methylpropyl)triazol-4-yl]propan-2-yl]oxyhexan-3-one is sourced from PubChem (CID 155411554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).