2-[4-tert-butyl-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate

C14H22NO4- — CID 22282990

IUPAC2-[4-tert-butyl-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCC1(C)OC(CC#N)CC(CC(=O)[O-])(C(C)(C)C)O1
InChIInChI=1S/C14H23NO4/c1-12(2,3)14(9-11(16)17)8-10(6-7-15)18-13(4,5)19-14/h10H,6,8-9H2,1-5H3,(H,16,17)/p-1
InChIKeyGOLXDZNMBWDYQL-UHFFFAOYSA-M
MW268.33 g/mol
LogP1.37
Rot. Bonds3

About 2-[4-tert-butyl-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate

2-[4-tert-butyl-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate (PubChem CID 22282990) has the molecular formula C14H22NO4- and a molecular weight of 268.33 g/mol. Its IUPAC name is 2-[4-tert-butyl-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Name2-[4-tert-butyl-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
PubChem CID22282990
Molecular FormulaC14H22NO4-
Molecular Weight268.33 g/mol
Exact Mass268.16
IUPAC Name2-[4-tert-butyl-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCC1(C)OC(CC#N)CC(CC(=O)[O-])(C(C)(C)C)O1
InChIInChI=1S/C14H23NO4/c1-12(2,3)14(9-11(16)17)8-10(6-7-15)18-13(4,5)19-14/h10H,6,8-9H2,1-5H3,(H,16,17)/p-1
InChIKeyGOLXDZNMBWDYQL-UHFFFAOYSA-M
XLogP1.37
TPSA82.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-tert-butyl-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate 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 2-[4-tert-butyl-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The IUPAC name of 2-[4-tert-butyl-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate (CID 22282990) is 2-[4-tert-butyl-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for 2-[4-tert-butyl-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The canonical SMILES for 2-[4-tert-butyl-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate is CC1(C)OC(CC#N)CC(CC(=O)[O-])(C(C)(C)C)O1.
What is the InChIKey of 2-[4-tert-butyl-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The InChIKey is GOLXDZNMBWDYQL-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H23NO4/c1-12(2,3)14(9-11(16)17)8-10(6-7-15)18-13(4,5)19-14/h10H,6,8-9H2,1-5H3,(H,16,17)/p-1.
What are the key properties of 2-[4-tert-butyl-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
2-[4-tert-butyl-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate has a molecular weight of 268.33 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-tert-butyl-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 22282990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).