(2,6-ditert-butyl-4-methylcyclohexyl) 2-(2-acetyl-5-methyl-1,2,4-triazol-3-yl)-2-methylpropanoate

C24H41N3O3 — CID 18739600

IUPAC(2,6-ditert-butyl-4-methylcyclohexyl) 2-(2-acetyl-5-methyl-1,2,4-triazol-3-yl)-2-methylpropanoate
SMILESCC(=O)n1nc(C)nc1C(C)(C)C(=O)OC1C(C(C)(C)C)CC(C)CC1C(C)(C)C
InChIInChI=1S/C24H41N3O3/c1-14-12-17(22(4,5)6)19(18(13-14)23(7,8)9)30-21(29)24(10,11)20-25-15(2)26-27(20)16(3)28/h14,17-19H,12-13H2,1-11H3
InChIKeyQUDFUVFQIYHOTQ-UHFFFAOYSA-N
MW419.61 g/mol
LogP5.19
Rot. Bonds3

About (2,6-ditert-butyl-4-methylcyclohexyl) 2-(2-acetyl-5-methyl-1,2,4-triazol-3-yl)-2-methylpropanoate

(2,6-ditert-butyl-4-methylcyclohexyl) 2-(2-acetyl-5-methyl-1,2,4-triazol-3-yl)-2-methylpropanoate (PubChem CID 18739600) has the molecular formula C24H41N3O3 and a molecular weight of 419.61 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methylcyclohexyl) 2-(2-acetyl-5-methyl-1,2,4-triazol-3-yl)-2-methylpropanoate.

Molecular Properties

Compound Name(2,6-ditert-butyl-4-methylcyclohexyl) 2-(2-acetyl-5-methyl-1,2,4-triazol-3-yl)-2-methylpropanoate
PubChem CID18739600
Molecular FormulaC24H41N3O3
Molecular Weight419.61 g/mol
Exact Mass419.31
IUPAC Name(2,6-ditert-butyl-4-methylcyclohexyl) 2-(2-acetyl-5-methyl-1,2,4-triazol-3-yl)-2-methylpropanoate
SMILESCC(=O)n1nc(C)nc1C(C)(C)C(=O)OC1C(C(C)(C)C)CC(C)CC1C(C)(C)C
InChIInChI=1S/C24H41N3O3/c1-14-12-17(22(4,5)6)19(18(13-14)23(7,8)9)30-21(29)24(10,11)20-25-15(2)26-27(20)16(3)28/h14,17-19H,12-13H2,1-11H3
InChIKeyQUDFUVFQIYHOTQ-UHFFFAOYSA-N
XLogP5.19
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.61
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2,6-ditert-butyl-4-methylcyclohexyl) 2-(2-acetyl-5-methyl-1,2,4-triazol-3-yl)-2-methylpropanoate?
The IUPAC name of (2,6-ditert-butyl-4-methylcyclohexyl) 2-(2-acetyl-5-methyl-1,2,4-triazol-3-yl)-2-methylpropanoate (CID 18739600) is (2,6-ditert-butyl-4-methylcyclohexyl) 2-(2-acetyl-5-methyl-1,2,4-triazol-3-yl)-2-methylpropanoate.
What is the SMILES notation for (2,6-ditert-butyl-4-methylcyclohexyl) 2-(2-acetyl-5-methyl-1,2,4-triazol-3-yl)-2-methylpropanoate?
The canonical SMILES for (2,6-ditert-butyl-4-methylcyclohexyl) 2-(2-acetyl-5-methyl-1,2,4-triazol-3-yl)-2-methylpropanoate is CC(=O)n1nc(C)nc1C(C)(C)C(=O)OC1C(C(C)(C)C)CC(C)CC1C(C)(C)C.
What is the InChIKey of (2,6-ditert-butyl-4-methylcyclohexyl) 2-(2-acetyl-5-methyl-1,2,4-triazol-3-yl)-2-methylpropanoate?
The InChIKey is QUDFUVFQIYHOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N3O3/c1-14-12-17(22(4,5)6)19(18(13-14)23(7,8)9)30-21(29)24(10,11)20-25-15(2)26-27(20)16(3)28/h14,17-19H,12-13H2,1-11H3.
What are the key properties of (2,6-ditert-butyl-4-methylcyclohexyl) 2-(2-acetyl-5-methyl-1,2,4-triazol-3-yl)-2-methylpropanoate?
(2,6-ditert-butyl-4-methylcyclohexyl) 2-(2-acetyl-5-methyl-1,2,4-triazol-3-yl)-2-methylpropanoate has a molecular weight of 419.61 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-ditert-butyl-4-methylcyclohexyl) 2-(2-acetyl-5-methyl-1,2,4-triazol-3-yl)-2-methylpropanoate is sourced from PubChem (CID 18739600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).