4-(3-methylbutan-2-yl)-1-[2-methyl-4-[2-methyl-1-[4-[2-methyl-2-(3-methylbutoxy)propyl]cyclohexyl]propan-2-yl]oxybutan-2-yl]triazole

C31H59N3O2 — CID 130332846

IUPAC4-(3-methylbutan-2-yl)-1-[2-methyl-4-[2-methyl-1-[4-[2-methyl-2-(3-methylbutoxy)propyl]cyclohexyl]propan-2-yl]oxybutan-2-yl]triazole
SMILESCC(C)CCOC(C)(C)CC1CCC(CC(C)(C)OCCC(C)(C)n2cc(C(C)C(C)C)nn2)CC1
InChIInChI=1S/C31H59N3O2/c1-23(2)16-18-35-30(8,9)20-26-12-14-27(15-13-26)21-31(10,11)36-19-17-29(6,7)34-22-28(32-33-34)25(5)24(3)4/h22-27H,12-21H2,1-11H3
InChIKeyNHJKDZGFMPWQMO-UHFFFAOYSA-N
MW505.83 g/mol
LogP8.39
Rot. Bonds15

About 4-(3-methylbutan-2-yl)-1-[2-methyl-4-[2-methyl-1-[4-[2-methyl-2-(3-methylbutoxy)propyl]cyclohexyl]propan-2-yl]oxybutan-2-yl]triazole

4-(3-methylbutan-2-yl)-1-[2-methyl-4-[2-methyl-1-[4-[2-methyl-2-(3-methylbutoxy)propyl]cyclohexyl]propan-2-yl]oxybutan-2-yl]triazole (PubChem CID 130332846) has the molecular formula C31H59N3O2 and a molecular weight of 505.83 g/mol. Its IUPAC name is 4-(3-methylbutan-2-yl)-1-[2-methyl-4-[2-methyl-1-[4-[2-methyl-2-(3-methylbutoxy)propyl]cyclohexyl]propan-2-yl]oxybutan-2-yl]triazole.

Molecular Properties

Compound Name4-(3-methylbutan-2-yl)-1-[2-methyl-4-[2-methyl-1-[4-[2-methyl-2-(3-methylbutoxy)propyl]cyclohexyl]propan-2-yl]oxybutan-2-yl]triazole
PubChem CID130332846
Molecular FormulaC31H59N3O2
Molecular Weight505.83 g/mol
Exact Mass505.46
IUPAC Name4-(3-methylbutan-2-yl)-1-[2-methyl-4-[2-methyl-1-[4-[2-methyl-2-(3-methylbutoxy)propyl]cyclohexyl]propan-2-yl]oxybutan-2-yl]triazole
SMILESCC(C)CCOC(C)(C)CC1CCC(CC(C)(C)OCCC(C)(C)n2cc(C(C)C(C)C)nn2)CC1
InChIInChI=1S/C31H59N3O2/c1-23(2)16-18-35-30(8,9)20-26-12-14-27(15-13-26)21-31(10,11)36-19-17-29(6,7)34-22-28(32-33-34)25(5)24(3)4/h22-27H,12-21H2,1-11H3
InChIKeyNHJKDZGFMPWQMO-UHFFFAOYSA-N
XLogP8.39
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.83
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(3-methylbutan-2-yl)-1-[2-methyl-4-[2-methyl-1-[4-[2-methyl-2-(3-methylbutoxy)propyl]cyclohexyl]propan-2-yl]oxybutan-2-yl]triazole 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 4-(3-methylbutan-2-yl)-1-[2-methyl-4-[2-methyl-1-[4-[2-methyl-2-(3-methylbutoxy)propyl]cyclohexyl]propan-2-yl]oxybutan-2-yl]triazole?
The IUPAC name of 4-(3-methylbutan-2-yl)-1-[2-methyl-4-[2-methyl-1-[4-[2-methyl-2-(3-methylbutoxy)propyl]cyclohexyl]propan-2-yl]oxybutan-2-yl]triazole (CID 130332846) is 4-(3-methylbutan-2-yl)-1-[2-methyl-4-[2-methyl-1-[4-[2-methyl-2-(3-methylbutoxy)propyl]cyclohexyl]propan-2-yl]oxybutan-2-yl]triazole.
What is the SMILES notation for 4-(3-methylbutan-2-yl)-1-[2-methyl-4-[2-methyl-1-[4-[2-methyl-2-(3-methylbutoxy)propyl]cyclohexyl]propan-2-yl]oxybutan-2-yl]triazole?
The canonical SMILES for 4-(3-methylbutan-2-yl)-1-[2-methyl-4-[2-methyl-1-[4-[2-methyl-2-(3-methylbutoxy)propyl]cyclohexyl]propan-2-yl]oxybutan-2-yl]triazole is CC(C)CCOC(C)(C)CC1CCC(CC(C)(C)OCCC(C)(C)n2cc(C(C)C(C)C)nn2)CC1.
What is the InChIKey of 4-(3-methylbutan-2-yl)-1-[2-methyl-4-[2-methyl-1-[4-[2-methyl-2-(3-methylbutoxy)propyl]cyclohexyl]propan-2-yl]oxybutan-2-yl]triazole?
The InChIKey is NHJKDZGFMPWQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H59N3O2/c1-23(2)16-18-35-30(8,9)20-26-12-14-27(15-13-26)21-31(10,11)36-19-17-29(6,7)34-22-28(32-33-34)25(5)24(3)4/h22-27H,12-21H2,1-11H3.
What are the key properties of 4-(3-methylbutan-2-yl)-1-[2-methyl-4-[2-methyl-1-[4-[2-methyl-2-(3-methylbutoxy)propyl]cyclohexyl]propan-2-yl]oxybutan-2-yl]triazole?
4-(3-methylbutan-2-yl)-1-[2-methyl-4-[2-methyl-1-[4-[2-methyl-2-(3-methylbutoxy)propyl]cyclohexyl]propan-2-yl]oxybutan-2-yl]triazole has a molecular weight of 505.83 g/mol, XLogP of 8.39, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutan-2-yl)-1-[2-methyl-4-[2-methyl-1-[4-[2-methyl-2-(3-methylbutoxy)propyl]cyclohexyl]propan-2-yl]oxybutan-2-yl]triazole is sourced from PubChem (CID 130332846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).