2-bicyclo[2.2.1]heptanyl 2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoate

C18H27F3O2 — CID 71196202

IUPAC2-bicyclo[2.2.1]heptanyl 2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoate
SMILESCC(C)=CC(C(=O)OC1CC2CCC1C2)(C(C)(C)C)C(F)(F)F
InChIInChI=1S/C18H27F3O2/c1-11(2)10-17(16(3,4)5,18(19,20)21)15(22)23-14-9-12-6-7-13(14)8-12/h10,12-14H,6-9H2,1-5H3
InChIKeyOCYJDXUSPYVTJA-UHFFFAOYSA-N
MW332.41 g/mol
LogP5.28
Rot. Bonds3

About 2-bicyclo[2.2.1]heptanyl 2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoate

2-bicyclo[2.2.1]heptanyl 2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoate (PubChem CID 71196202) has the molecular formula C18H27F3O2 and a molecular weight of 332.41 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanyl 2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]heptanyl 2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoate
PubChem CID71196202
Molecular FormulaC18H27F3O2
Molecular Weight332.41 g/mol
Exact Mass332.20
IUPAC Name2-bicyclo[2.2.1]heptanyl 2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoate
SMILESCC(C)=CC(C(=O)OC1CC2CCC1C2)(C(C)(C)C)C(F)(F)F
InChIInChI=1S/C18H27F3O2/c1-11(2)10-17(16(3,4)5,18(19,20)21)15(22)23-14-9-12-6-7-13(14)8-12/h10,12-14H,6-9H2,1-5H3
InChIKeyOCYJDXUSPYVTJA-UHFFFAOYSA-N
XLogP5.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.41
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bicyclo[2.2.1]heptanyl 2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-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 2-bicyclo[2.2.1]heptanyl 2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoate?
The IUPAC name of 2-bicyclo[2.2.1]heptanyl 2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoate (CID 71196202) is 2-bicyclo[2.2.1]heptanyl 2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoate.
What is the SMILES notation for 2-bicyclo[2.2.1]heptanyl 2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoate?
The canonical SMILES for 2-bicyclo[2.2.1]heptanyl 2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoate is CC(C)=CC(C(=O)OC1CC2CCC1C2)(C(C)(C)C)C(F)(F)F.
What is the InChIKey of 2-bicyclo[2.2.1]heptanyl 2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoate?
The InChIKey is OCYJDXUSPYVTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3O2/c1-11(2)10-17(16(3,4)5,18(19,20)21)15(22)23-14-9-12-6-7-13(14)8-12/h10,12-14H,6-9H2,1-5H3.
What are the key properties of 2-bicyclo[2.2.1]heptanyl 2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoate?
2-bicyclo[2.2.1]heptanyl 2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoate has a molecular weight of 332.41 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]heptanyl 2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoate is sourced from PubChem (CID 71196202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).