5-methyl-2-(trifluoromethyl)non-2-enoic acid

C11H17F3O2 — CID 91175639

IUPAC5-methyl-2-(trifluoromethyl)non-2-enoic acid
SMILESCCCCC(C)CC=C(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H17F3O2/c1-3-4-5-8(2)6-7-9(10(15)16)11(12,13)14/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyGLXLCXWETJRPFP-UHFFFAOYSA-N
MW238.25 g/mol
LogP3.78
Rot. Bonds6

About 5-methyl-2-(trifluoromethyl)non-2-enoic acid

5-methyl-2-(trifluoromethyl)non-2-enoic acid (PubChem CID 91175639) has the molecular formula C11H17F3O2 and a molecular weight of 238.25 g/mol. Its IUPAC name is 5-methyl-2-(trifluoromethyl)non-2-enoic acid.

Molecular Properties

Compound Name5-methyl-2-(trifluoromethyl)non-2-enoic acid
PubChem CID91175639
Molecular FormulaC11H17F3O2
Molecular Weight238.25 g/mol
Exact Mass238.12
IUPAC Name5-methyl-2-(trifluoromethyl)non-2-enoic acid
SMILESCCCCC(C)CC=C(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H17F3O2/c1-3-4-5-8(2)6-7-9(10(15)16)11(12,13)14/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyGLXLCXWETJRPFP-UHFFFAOYSA-N
XLogP3.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 5-methyl-2-(trifluoromethyl)non-2-enoic acid?
The IUPAC name of 5-methyl-2-(trifluoromethyl)non-2-enoic acid (CID 91175639) is 5-methyl-2-(trifluoromethyl)non-2-enoic acid.
What is the SMILES notation for 5-methyl-2-(trifluoromethyl)non-2-enoic acid?
The canonical SMILES for 5-methyl-2-(trifluoromethyl)non-2-enoic acid is CCCCC(C)CC=C(C(=O)O)C(F)(F)F.
What is the InChIKey of 5-methyl-2-(trifluoromethyl)non-2-enoic acid?
The InChIKey is GLXLCXWETJRPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O2/c1-3-4-5-8(2)6-7-9(10(15)16)11(12,13)14/h7-8H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 5-methyl-2-(trifluoromethyl)non-2-enoic acid?
5-methyl-2-(trifluoromethyl)non-2-enoic acid has a molecular weight of 238.25 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(trifluoromethyl)non-2-enoic acid is sourced from PubChem (CID 91175639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).