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

C16H28O4 — CID 11471637

IUPACtert-butyl 2-[(4R,6R)-2,2-dimethyl-6-(2-methylprop-2-enyl)-1,3-dioxan-4-yl]acetate
SMILESC=C(C)C[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C16H28O4/c1-11(2)8-12-9-13(19-16(6,7)18-12)10-14(17)20-15(3,4)5/h12-13H,1,8-10H2,2-7H3/t12-,13-/m1/s1
InChIKeyKLICMOOMEPZLDA-CHWSQXEVSA-N
MW284.40 g/mol
LogP3.59
Rot. Bonds4

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

tert-butyl 2-[(4R,6R)-2,2-dimethyl-6-(2-methylprop-2-enyl)-1,3-dioxan-4-yl]acetate (PubChem CID 11471637) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is tert-butyl 2-[(4R,6R)-2,2-dimethyl-6-(2-methylprop-2-enyl)-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4R,6R)-2,2-dimethyl-6-(2-methylprop-2-enyl)-1,3-dioxan-4-yl]acetate
PubChem CID11471637
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Nametert-butyl 2-[(4R,6R)-2,2-dimethyl-6-(2-methylprop-2-enyl)-1,3-dioxan-4-yl]acetate
SMILESC=C(C)C[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C16H28O4/c1-11(2)8-12-9-13(19-16(6,7)18-12)10-14(17)20-15(3,4)5/h12-13H,1,8-10H2,2-7H3/t12-,13-/m1/s1
InChIKeyKLICMOOMEPZLDA-CHWSQXEVSA-N
XLogP3.59
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(4R,6R)-2,2-dimethyl-6-(2-methylprop-2-enyl)-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 tert-butyl 2-[(4R,6R)-2,2-dimethyl-6-(2-methylprop-2-enyl)-1,3-dioxan-4-yl]acetate?
The IUPAC name of tert-butyl 2-[(4R,6R)-2,2-dimethyl-6-(2-methylprop-2-enyl)-1,3-dioxan-4-yl]acetate (CID 11471637) is tert-butyl 2-[(4R,6R)-2,2-dimethyl-6-(2-methylprop-2-enyl)-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(4R,6R)-2,2-dimethyl-6-(2-methylprop-2-enyl)-1,3-dioxan-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[(4R,6R)-2,2-dimethyl-6-(2-methylprop-2-enyl)-1,3-dioxan-4-yl]acetate is C=C(C)C[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1.
What is the InChIKey of tert-butyl 2-[(4R,6R)-2,2-dimethyl-6-(2-methylprop-2-enyl)-1,3-dioxan-4-yl]acetate?
The InChIKey is KLICMOOMEPZLDA-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H28O4/c1-11(2)8-12-9-13(19-16(6,7)18-12)10-14(17)20-15(3,4)5/h12-13H,1,8-10H2,2-7H3/t12-,13-/m1/s1.
What are the key properties of tert-butyl 2-[(4R,6R)-2,2-dimethyl-6-(2-methylprop-2-enyl)-1,3-dioxan-4-yl]acetate?
tert-butyl 2-[(4R,6R)-2,2-dimethyl-6-(2-methylprop-2-enyl)-1,3-dioxan-4-yl]acetate has a molecular weight of 284.40 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4R,6R)-2,2-dimethyl-6-(2-methylprop-2-enyl)-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 11471637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).