[5,5,6-trimethyl-2-[3-methyl-3-(2-methylbutan-2-ylperoxy)but-1-ynyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate

C24H38O4 — CID 3765391

IUPAC[5,5,6-trimethyl-2-[3-methyl-3-(2-methylbutan-2-ylperoxy)but-1-ynyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C#CC(C)(C)OOC(C)(C)CC)CC2CC1C(C)C2(C)C
InChIInChI=1S/C24H38O4/c1-11-21(5,6)27-28-22(7,8)12-13-24(26-20(25)16(2)3)15-18-14-19(24)17(4)23(18,9)10/h17-19H,2,11,14-15H2,1,3-10H3
InChIKeyGAFQCQFVIRUOEG-UHFFFAOYSA-N
MW390.56 g/mol
LogP5.47
Rot. Bonds6

About [5,5,6-trimethyl-2-[3-methyl-3-(2-methylbutan-2-ylperoxy)but-1-ynyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate

[5,5,6-trimethyl-2-[3-methyl-3-(2-methylbutan-2-ylperoxy)but-1-ynyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate (PubChem CID 3765391) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is [5,5,6-trimethyl-2-[3-methyl-3-(2-methylbutan-2-ylperoxy)but-1-ynyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[5,5,6-trimethyl-2-[3-methyl-3-(2-methylbutan-2-ylperoxy)but-1-ynyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
PubChem CID3765391
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name[5,5,6-trimethyl-2-[3-methyl-3-(2-methylbutan-2-ylperoxy)but-1-ynyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C#CC(C)(C)OOC(C)(C)CC)CC2CC1C(C)C2(C)C
InChIInChI=1S/C24H38O4/c1-11-21(5,6)27-28-22(7,8)12-13-24(26-20(25)16(2)3)15-18-14-19(24)17(4)23(18,9)10/h17-19H,2,11,14-15H2,1,3-10H3
InChIKeyGAFQCQFVIRUOEG-UHFFFAOYSA-N
XLogP5.47
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [5,5,6-trimethyl-2-[3-methyl-3-(2-methylbutan-2-ylperoxy)but-1-ynyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate 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 [5,5,6-trimethyl-2-[3-methyl-3-(2-methylbutan-2-ylperoxy)but-1-ynyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
The IUPAC name of [5,5,6-trimethyl-2-[3-methyl-3-(2-methylbutan-2-ylperoxy)but-1-ynyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate (CID 3765391) is [5,5,6-trimethyl-2-[3-methyl-3-(2-methylbutan-2-ylperoxy)but-1-ynyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate.
What is the SMILES notation for [5,5,6-trimethyl-2-[3-methyl-3-(2-methylbutan-2-ylperoxy)but-1-ynyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
The canonical SMILES for [5,5,6-trimethyl-2-[3-methyl-3-(2-methylbutan-2-ylperoxy)but-1-ynyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C#CC(C)(C)OOC(C)(C)CC)CC2CC1C(C)C2(C)C.
What is the InChIKey of [5,5,6-trimethyl-2-[3-methyl-3-(2-methylbutan-2-ylperoxy)but-1-ynyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
The InChIKey is GAFQCQFVIRUOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4/c1-11-21(5,6)27-28-22(7,8)12-13-24(26-20(25)16(2)3)15-18-14-19(24)17(4)23(18,9)10/h17-19H,2,11,14-15H2,1,3-10H3.
What are the key properties of [5,5,6-trimethyl-2-[3-methyl-3-(2-methylbutan-2-ylperoxy)but-1-ynyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
[5,5,6-trimethyl-2-[3-methyl-3-(2-methylbutan-2-ylperoxy)but-1-ynyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate has a molecular weight of 390.56 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5,6-trimethyl-2-[3-methyl-3-(2-methylbutan-2-ylperoxy)but-1-ynyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate is sourced from PubChem (CID 3765391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).