tert-butyl 3-[2-(1-adamantyl)acetyl]oxy-3-(2-bicyclo[2.2.1]heptanyl)propanoate

C26H40O4 — CID 18684344

IUPACtert-butyl 3-[2-(1-adamantyl)acetyl]oxy-3-(2-bicyclo[2.2.1]heptanyl)propanoate
SMILESCC(C)(C)OC(=O)CC(OC(=O)CC12CC3CC(CC(C3)C1)C2)C1CC2CCC1C2
InChIInChI=1S/C26H40O4/c1-25(2,3)30-23(27)11-22(21-10-16-4-5-20(21)9-16)29-24(28)15-26-12-17-6-18(13-26)8-19(7-17)14-26/h16-22H,4-15H2,1-3H3
InChIKeyUXWXREUCFHQNKH-UHFFFAOYSA-N
MW416.60 g/mol
LogP5.67
Rot. Bonds6

About tert-butyl 3-[2-(1-adamantyl)acetyl]oxy-3-(2-bicyclo[2.2.1]heptanyl)propanoate

tert-butyl 3-[2-(1-adamantyl)acetyl]oxy-3-(2-bicyclo[2.2.1]heptanyl)propanoate (PubChem CID 18684344) has the molecular formula C26H40O4 and a molecular weight of 416.60 g/mol. Its IUPAC name is tert-butyl 3-[2-(1-adamantyl)acetyl]oxy-3-(2-bicyclo[2.2.1]heptanyl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-(1-adamantyl)acetyl]oxy-3-(2-bicyclo[2.2.1]heptanyl)propanoate
PubChem CID18684344
Molecular FormulaC26H40O4
Molecular Weight416.60 g/mol
Exact Mass416.29
IUPAC Nametert-butyl 3-[2-(1-adamantyl)acetyl]oxy-3-(2-bicyclo[2.2.1]heptanyl)propanoate
SMILESCC(C)(C)OC(=O)CC(OC(=O)CC12CC3CC(CC(C3)C1)C2)C1CC2CCC1C2
InChIInChI=1S/C26H40O4/c1-25(2,3)30-23(27)11-22(21-10-16-4-5-20(21)9-16)29-24(28)15-26-12-17-6-18(13-26)8-19(7-17)14-26/h16-22H,4-15H2,1-3H3
InChIKeyUXWXREUCFHQNKH-UHFFFAOYSA-N
XLogP5.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.60
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[2-(1-adamantyl)acetyl]oxy-3-(2-bicyclo[2.2.1]heptanyl)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-[2-(1-adamantyl)acetyl]oxy-3-(2-bicyclo[2.2.1]heptanyl)propanoate?
The IUPAC name of tert-butyl 3-[2-(1-adamantyl)acetyl]oxy-3-(2-bicyclo[2.2.1]heptanyl)propanoate (CID 18684344) is tert-butyl 3-[2-(1-adamantyl)acetyl]oxy-3-(2-bicyclo[2.2.1]heptanyl)propanoate.
What is the SMILES notation for tert-butyl 3-[2-(1-adamantyl)acetyl]oxy-3-(2-bicyclo[2.2.1]heptanyl)propanoate?
The canonical SMILES for tert-butyl 3-[2-(1-adamantyl)acetyl]oxy-3-(2-bicyclo[2.2.1]heptanyl)propanoate is CC(C)(C)OC(=O)CC(OC(=O)CC12CC3CC(CC(C3)C1)C2)C1CC2CCC1C2.
What is the InChIKey of tert-butyl 3-[2-(1-adamantyl)acetyl]oxy-3-(2-bicyclo[2.2.1]heptanyl)propanoate?
The InChIKey is UXWXREUCFHQNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O4/c1-25(2,3)30-23(27)11-22(21-10-16-4-5-20(21)9-16)29-24(28)15-26-12-17-6-18(13-26)8-19(7-17)14-26/h16-22H,4-15H2,1-3H3.
What are the key properties of tert-butyl 3-[2-(1-adamantyl)acetyl]oxy-3-(2-bicyclo[2.2.1]heptanyl)propanoate?
tert-butyl 3-[2-(1-adamantyl)acetyl]oxy-3-(2-bicyclo[2.2.1]heptanyl)propanoate has a molecular weight of 416.60 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(1-adamantyl)acetyl]oxy-3-(2-bicyclo[2.2.1]heptanyl)propanoate is sourced from PubChem (CID 18684344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).