(1,1,1-trifluoro-2,6-dimethyloct-7-en-2-yl) 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

C19H27F3O2 — CID 122594326

IUPAC(1,1,1-trifluoro-2,6-dimethyloct-7-en-2-yl) 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC=CC(C)CCCC(C)(OC(=O)C1C2C=CC(C2)C1C)C(F)(F)F
InChIInChI=1S/C19H27F3O2/c1-5-12(2)7-6-10-18(4,19(20,21)22)24-17(23)16-13(3)14-8-9-15(16)11-14/h5,8-9,12-16H,1,6-7,10-11H2,2-4H3
InChIKeyOKQNSPURZRPBLM-UHFFFAOYSA-N
MW344.42 g/mol
LogP5.30
Rot. Bonds7

About (1,1,1-trifluoro-2,6-dimethyloct-7-en-2-yl) 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

(1,1,1-trifluoro-2,6-dimethyloct-7-en-2-yl) 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 122594326) has the molecular formula C19H27F3O2 and a molecular weight of 344.42 g/mol. Its IUPAC name is (1,1,1-trifluoro-2,6-dimethyloct-7-en-2-yl) 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1,1,1-trifluoro-2,6-dimethyloct-7-en-2-yl) 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID122594326
Molecular FormulaC19H27F3O2
Molecular Weight344.42 g/mol
Exact Mass344.20
IUPAC Name(1,1,1-trifluoro-2,6-dimethyloct-7-en-2-yl) 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC=CC(C)CCCC(C)(OC(=O)C1C2C=CC(C2)C1C)C(F)(F)F
InChIInChI=1S/C19H27F3O2/c1-5-12(2)7-6-10-18(4,19(20,21)22)24-17(23)16-13(3)14-8-9-15(16)11-14/h5,8-9,12-16H,1,6-7,10-11H2,2-4H3
InChIKeyOKQNSPURZRPBLM-UHFFFAOYSA-N
XLogP5.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.42
LogP ≤ 55.30
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 (1,1,1-trifluoro-2,6-dimethyloct-7-en-2-yl) 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1,1,1-trifluoro-2,6-dimethyloct-7-en-2-yl) 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 122594326) is (1,1,1-trifluoro-2,6-dimethyloct-7-en-2-yl) 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1,1,1-trifluoro-2,6-dimethyloct-7-en-2-yl) 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1,1,1-trifluoro-2,6-dimethyloct-7-en-2-yl) 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is C=CC(C)CCCC(C)(OC(=O)C1C2C=CC(C2)C1C)C(F)(F)F.
What is the InChIKey of (1,1,1-trifluoro-2,6-dimethyloct-7-en-2-yl) 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is OKQNSPURZRPBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3O2/c1-5-12(2)7-6-10-18(4,19(20,21)22)24-17(23)16-13(3)14-8-9-15(16)11-14/h5,8-9,12-16H,1,6-7,10-11H2,2-4H3.
What are the key properties of (1,1,1-trifluoro-2,6-dimethyloct-7-en-2-yl) 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1,1,1-trifluoro-2,6-dimethyloct-7-en-2-yl) 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 344.42 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-2,6-dimethyloct-7-en-2-yl) 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 122594326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).