2-(3-tricyclo[6.2.1.02,7]undecanyl)propan-2-yl 2-(trifluoromethyl)prop-2-enoate

C18H25F3O2 — CID 91298856

IUPAC2-(3-tricyclo[6.2.1.02,7]undecanyl)propan-2-yl 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC(C)(C)C1CCCC2C3CCC(C3)C21)C(F)(F)F
InChIInChI=1S/C18H25F3O2/c1-10(18(19,20)21)16(22)23-17(2,3)14-6-4-5-13-11-7-8-12(9-11)15(13)14/h11-15H,1,4-9H2,2-3H3
InChIKeyUXEOLBVGLKIBNP-UHFFFAOYSA-N
MW330.39 g/mol
LogP4.89
Rot. Bonds3

About 2-(3-tricyclo[6.2.1.02,7]undecanyl)propan-2-yl 2-(trifluoromethyl)prop-2-enoate

2-(3-tricyclo[6.2.1.02,7]undecanyl)propan-2-yl 2-(trifluoromethyl)prop-2-enoate (PubChem CID 91298856) has the molecular formula C18H25F3O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 2-(3-tricyclo[6.2.1.02,7]undecanyl)propan-2-yl 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name2-(3-tricyclo[6.2.1.02,7]undecanyl)propan-2-yl 2-(trifluoromethyl)prop-2-enoate
PubChem CID91298856
Molecular FormulaC18H25F3O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Name2-(3-tricyclo[6.2.1.02,7]undecanyl)propan-2-yl 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC(C)(C)C1CCCC2C3CCC(C3)C21)C(F)(F)F
InChIInChI=1S/C18H25F3O2/c1-10(18(19,20)21)16(22)23-17(2,3)14-6-4-5-13-11-7-8-12(9-11)15(13)14/h11-15H,1,4-9H2,2-3H3
InChIKeyUXEOLBVGLKIBNP-UHFFFAOYSA-N
XLogP4.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-tricyclo[6.2.1.02,7]undecanyl)propan-2-yl 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of 2-(3-tricyclo[6.2.1.02,7]undecanyl)propan-2-yl 2-(trifluoromethyl)prop-2-enoate (CID 91298856) is 2-(3-tricyclo[6.2.1.02,7]undecanyl)propan-2-yl 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for 2-(3-tricyclo[6.2.1.02,7]undecanyl)propan-2-yl 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for 2-(3-tricyclo[6.2.1.02,7]undecanyl)propan-2-yl 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC(C)(C)C1CCCC2C3CCC(C3)C21)C(F)(F)F.
What is the InChIKey of 2-(3-tricyclo[6.2.1.02,7]undecanyl)propan-2-yl 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is UXEOLBVGLKIBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3O2/c1-10(18(19,20)21)16(22)23-17(2,3)14-6-4-5-13-11-7-8-12(9-11)15(13)14/h11-15H,1,4-9H2,2-3H3.
What are the key properties of 2-(3-tricyclo[6.2.1.02,7]undecanyl)propan-2-yl 2-(trifluoromethyl)prop-2-enoate?
2-(3-tricyclo[6.2.1.02,7]undecanyl)propan-2-yl 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 330.39 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tricyclo[6.2.1.02,7]undecanyl)propan-2-yl 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 91298856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).