tert-butyl 5-(trifluoromethyl)hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate

C23H29F3O2 — CID 139797025

IUPACtert-butyl 5-(trifluoromethyl)hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate
SMILESCC(C)(C)OC(=O)C1C2CC(C3C4CC(C5C6C=CC(C6)C45)C23)C1C(F)(F)F
InChIInChI=1S/C23H29F3O2/c1-22(2,3)28-21(27)19-13-8-14(20(19)23(24,25)26)18-12-7-11(17(13)18)15-9-4-5-10(6-9)16(12)15/h4-5,9-20H,6-8H2,1-3H3
InChIKeyVUEGQUAGSPKUJX-UHFFFAOYSA-N
MW394.48 g/mol
LogP5.09
Rot. Bonds1

About tert-butyl 5-(trifluoromethyl)hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate

tert-butyl 5-(trifluoromethyl)hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate (PubChem CID 139797025) has the molecular formula C23H29F3O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is tert-butyl 5-(trifluoromethyl)hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(trifluoromethyl)hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate
PubChem CID139797025
Molecular FormulaC23H29F3O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Nametert-butyl 5-(trifluoromethyl)hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate
SMILESCC(C)(C)OC(=O)C1C2CC(C3C4CC(C5C6C=CC(C6)C45)C23)C1C(F)(F)F
InChIInChI=1S/C23H29F3O2/c1-22(2,3)28-21(27)19-13-8-14(20(19)23(24,25)26)18-12-7-11(17(13)18)15-9-4-5-10(6-9)16(12)15/h4-5,9-20H,6-8H2,1-3H3
InChIKeyVUEGQUAGSPKUJX-UHFFFAOYSA-N
XLogP5.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.48
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(trifluoromethyl)hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate?
The IUPAC name of tert-butyl 5-(trifluoromethyl)hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate (CID 139797025) is tert-butyl 5-(trifluoromethyl)hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate.
What is the SMILES notation for tert-butyl 5-(trifluoromethyl)hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate?
The canonical SMILES for tert-butyl 5-(trifluoromethyl)hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate is CC(C)(C)OC(=O)C1C2CC(C3C4CC(C5C6C=CC(C6)C45)C23)C1C(F)(F)F.
What is the InChIKey of tert-butyl 5-(trifluoromethyl)hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate?
The InChIKey is VUEGQUAGSPKUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3O2/c1-22(2,3)28-21(27)19-13-8-14(20(19)23(24,25)26)18-12-7-11(17(13)18)15-9-4-5-10(6-9)16(12)15/h4-5,9-20H,6-8H2,1-3H3.
What are the key properties of tert-butyl 5-(trifluoromethyl)hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate?
tert-butyl 5-(trifluoromethyl)hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate has a molecular weight of 394.48 g/mol, XLogP of 5.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(trifluoromethyl)hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate is sourced from PubChem (CID 139797025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).