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

C19H29F3O2 — CID 71196203

IUPAC(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoate
SMILESCC(C)=CC(C(=O)OC1(C)CC2CCC1C2)(C(C)(C)C)C(F)(F)F
InChIInChI=1S/C19H29F3O2/c1-12(2)10-18(16(3,4)5,19(20,21)22)15(23)24-17(6)11-13-7-8-14(17)9-13/h10,13-14H,7-9,11H2,1-6H3
InChIKeyZFNSRNFHNJHUQF-UHFFFAOYSA-N
MW346.43 g/mol
LogP5.67
Rot. Bonds3

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

(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoate (PubChem CID 71196203) has the molecular formula C19H29F3O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoate.

Molecular Properties

Compound Name(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoate
PubChem CID71196203
Molecular FormulaC19H29F3O2
Molecular Weight346.43 g/mol
Exact Mass346.21
IUPAC Name(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoate
SMILESCC(C)=CC(C(=O)OC1(C)CC2CCC1C2)(C(C)(C)C)C(F)(F)F
InChIInChI=1S/C19H29F3O2/c1-12(2)10-18(16(3,4)5,19(20,21)22)15(23)24-17(6)11-13-7-8-14(17)9-13/h10,13-14H,7-9,11H2,1-6H3
InChIKeyZFNSRNFHNJHUQF-UHFFFAOYSA-N
XLogP5.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.43
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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) 2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoate?
The IUPAC name of (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoate (CID 71196203) is (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoate.
What is the SMILES notation for (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoate?
The canonical SMILES for (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoate is CC(C)=CC(C(=O)OC1(C)CC2CCC1C2)(C(C)(C)C)C(F)(F)F.
What is the InChIKey of (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoate?
The InChIKey is ZFNSRNFHNJHUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3O2/c1-12(2)10-18(16(3,4)5,19(20,21)22)15(23)24-17(6)11-13-7-8-14(17)9-13/h10,13-14H,7-9,11H2,1-6H3.
What are the key properties of (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoate?
(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoate has a molecular weight of 346.43 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoate is sourced from PubChem (CID 71196203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).