(2-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

C19H25F3O3 — CID 59217500

IUPAC(2-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1(COCOC(=O)C2(C(F)(F)F)CC3C=CC2C3)CC2CCC1C2
InChIInChI=1S/C19H25F3O3/c1-17(8-12-2-4-14(17)6-12)10-24-11-25-16(23)18(19(20,21)22)9-13-3-5-15(18)7-13/h3,5,12-15H,2,4,6-11H2,1H3
InChIKeyJIAUSPAXXUYXBV-UHFFFAOYSA-N
MW358.40 g/mol
LogP4.47
Rot. Bonds5

About (2-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

(2-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 59217500) has the molecular formula C19H25F3O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is (2-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(2-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID59217500
Molecular FormulaC19H25F3O3
Molecular Weight358.40 g/mol
Exact Mass358.18
IUPAC Name(2-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1(COCOC(=O)C2(C(F)(F)F)CC3C=CC2C3)CC2CCC1C2
InChIInChI=1S/C19H25F3O3/c1-17(8-12-2-4-14(17)6-12)10-24-11-25-16(23)18(19(20,21)22)9-13-3-5-15(18)7-13/h3,5,12-15H,2,4,6-11H2,1H3
InChIKeyJIAUSPAXXUYXBV-UHFFFAOYSA-N
XLogP4.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (2-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (2-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 59217500) is (2-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (2-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (2-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is CC1(COCOC(=O)C2(C(F)(F)F)CC3C=CC2C3)CC2CCC1C2.
What is the InChIKey of (2-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is JIAUSPAXXUYXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3O3/c1-17(8-12-2-4-14(17)6-12)10-24-11-25-16(23)18(19(20,21)22)9-13-3-5-15(18)7-13/h3,5,12-15H,2,4,6-11H2,1H3.
What are the key properties of (2-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(2-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 358.40 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 59217500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).