(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

C20H27F3O3 — CID 59217537

IUPAC(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC12CCC(C1)C(C)(C)C2OCOC(=O)C1(C(F)(F)F)CC2C=CC1C2
InChIInChI=1S/C20H27F3O3/c1-17(2)14-6-7-18(3,10-14)15(17)25-11-26-16(24)19(20(21,22)23)9-12-4-5-13(19)8-12/h4-5,12-15H,6-11H2,1-3H3
InChIKeyXQJLAWJNAWLUML-UHFFFAOYSA-N
MW372.43 g/mol
LogP4.86
Rot. Bonds4

About (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 59217537) has the molecular formula C20H27F3O3 and a molecular weight of 372.43 g/mol. Its IUPAC name is (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID59217537
Molecular FormulaC20H27F3O3
Molecular Weight372.43 g/mol
Exact Mass372.19
IUPAC Name(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC12CCC(C1)C(C)(C)C2OCOC(=O)C1(C(F)(F)F)CC2C=CC1C2
InChIInChI=1S/C20H27F3O3/c1-17(2)14-6-7-18(3,10-14)15(17)25-11-26-16(24)19(20(21,22)23)9-12-4-5-13(19)8-12/h4-5,12-15H,6-11H2,1-3H3
InChIKeyXQJLAWJNAWLUML-UHFFFAOYSA-N
XLogP4.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 59217537) is (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is CC12CCC(C1)C(C)(C)C2OCOC(=O)C1(C(F)(F)F)CC2C=CC1C2.
What is the InChIKey of (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is XQJLAWJNAWLUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3O3/c1-17(2)14-6-7-18(3,10-14)15(17)25-11-26-16(24)19(20(21,22)23)9-12-4-5-13(19)8-12/h4-5,12-15H,6-11H2,1-3H3.
What are the key properties of (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 372.43 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 59217537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).