tert-butyl 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate

C19H32O4 — CID 21351541

IUPACtert-butyl 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate
SMILESCCC1OC(CC)C2C3OC(CC3CCC(=O)OC(C)(C)C)C12
InChIInChI=1S/C19H32O4/c1-6-12-16-14-10-11(8-9-15(20)23-19(3,4)5)18(22-14)17(16)13(7-2)21-12/h11-14,16-18H,6-10H2,1-5H3
InChIKeyOHEJCIPYDFKMOM-UHFFFAOYSA-N
MW324.46 g/mol
LogP3.72
Rot. Bonds5

About tert-butyl 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate

tert-butyl 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate (PubChem CID 21351541) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is tert-butyl 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate
PubChem CID21351541
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Nametert-butyl 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate
SMILESCCC1OC(CC)C2C3OC(CC3CCC(=O)OC(C)(C)C)C12
InChIInChI=1S/C19H32O4/c1-6-12-16-14-10-11(8-9-15(20)23-19(3,4)5)18(22-14)17(16)13(7-2)21-12/h11-14,16-18H,6-10H2,1-5H3
InChIKeyOHEJCIPYDFKMOM-UHFFFAOYSA-N
XLogP3.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate 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 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate?
The IUPAC name of tert-butyl 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate (CID 21351541) is tert-butyl 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate.
What is the SMILES notation for tert-butyl 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate?
The canonical SMILES for tert-butyl 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate is CCC1OC(CC)C2C3OC(CC3CCC(=O)OC(C)(C)C)C12.
What is the InChIKey of tert-butyl 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate?
The InChIKey is OHEJCIPYDFKMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4/c1-6-12-16-14-10-11(8-9-15(20)23-19(3,4)5)18(22-14)17(16)13(7-2)21-12/h11-14,16-18H,6-10H2,1-5H3.
What are the key properties of tert-butyl 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate?
tert-butyl 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate has a molecular weight of 324.46 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate is sourced from PubChem (CID 21351541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).