(3-ethyl-2-methyl-2-bicyclo[3.3.1]nonanyl) 2-(trifluoromethyl)prop-2-enoate

C16H23F3O2 — CID 20762819

IUPAC(3-ethyl-2-methyl-2-bicyclo[3.3.1]nonanyl) 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1(C)C(CC)CC2CCCC1C2)C(F)(F)F
InChIInChI=1S/C16H23F3O2/c1-4-12-8-11-6-5-7-13(9-11)15(12,3)21-14(20)10(2)16(17,18)19/h11-13H,2,4-9H2,1,3H3
InChIKeyGDSOBUVUHZRYAM-UHFFFAOYSA-N
MW304.35 g/mol
LogP4.64
Rot. Bonds3

About (3-ethyl-2-methyl-2-bicyclo[3.3.1]nonanyl) 2-(trifluoromethyl)prop-2-enoate

(3-ethyl-2-methyl-2-bicyclo[3.3.1]nonanyl) 2-(trifluoromethyl)prop-2-enoate (PubChem CID 20762819) has the molecular formula C16H23F3O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is (3-ethyl-2-methyl-2-bicyclo[3.3.1]nonanyl) 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name(3-ethyl-2-methyl-2-bicyclo[3.3.1]nonanyl) 2-(trifluoromethyl)prop-2-enoate
PubChem CID20762819
Molecular FormulaC16H23F3O2
Molecular Weight304.35 g/mol
Exact Mass304.17
IUPAC Name(3-ethyl-2-methyl-2-bicyclo[3.3.1]nonanyl) 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1(C)C(CC)CC2CCCC1C2)C(F)(F)F
InChIInChI=1S/C16H23F3O2/c1-4-12-8-11-6-5-7-13(9-11)15(12,3)21-14(20)10(2)16(17,18)19/h11-13H,2,4-9H2,1,3H3
InChIKeyGDSOBUVUHZRYAM-UHFFFAOYSA-N
XLogP4.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 54.64
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 (3-ethyl-2-methyl-2-bicyclo[3.3.1]nonanyl) 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of (3-ethyl-2-methyl-2-bicyclo[3.3.1]nonanyl) 2-(trifluoromethyl)prop-2-enoate (CID 20762819) is (3-ethyl-2-methyl-2-bicyclo[3.3.1]nonanyl) 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for (3-ethyl-2-methyl-2-bicyclo[3.3.1]nonanyl) 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for (3-ethyl-2-methyl-2-bicyclo[3.3.1]nonanyl) 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC1(C)C(CC)CC2CCCC1C2)C(F)(F)F.
What is the InChIKey of (3-ethyl-2-methyl-2-bicyclo[3.3.1]nonanyl) 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is GDSOBUVUHZRYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3O2/c1-4-12-8-11-6-5-7-13(9-11)15(12,3)21-14(20)10(2)16(17,18)19/h11-13H,2,4-9H2,1,3H3.
What are the key properties of (3-ethyl-2-methyl-2-bicyclo[3.3.1]nonanyl) 2-(trifluoromethyl)prop-2-enoate?
(3-ethyl-2-methyl-2-bicyclo[3.3.1]nonanyl) 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 304.35 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-2-methyl-2-bicyclo[3.3.1]nonanyl) 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 20762819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).