3-methyl-2-(trifluoromethyl)penta-3,4-dienoic acid

C7H7F3O2 — CID 11446680

IUPAC3-methyl-2-(trifluoromethyl)penta-3,4-dienoic acid
SMILESC=C=C(C)C(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H7F3O2/c1-3-4(2)5(6(11)12)7(8,9)10/h5H,1H2,2H3,(H,11,12)
InChIKeyYQZXVZZSXLNZCP-UHFFFAOYSA-N
MW180.12 g/mol
LogP1.98
Rot. Bonds2

About 3-methyl-2-(trifluoromethyl)penta-3,4-dienoic acid

3-methyl-2-(trifluoromethyl)penta-3,4-dienoic acid (PubChem CID 11446680) has the molecular formula C7H7F3O2 and a molecular weight of 180.12 g/mol. Its IUPAC name is 3-methyl-2-(trifluoromethyl)penta-3,4-dienoic acid.

Molecular Properties

Compound Name3-methyl-2-(trifluoromethyl)penta-3,4-dienoic acid
PubChem CID11446680
Molecular FormulaC7H7F3O2
Molecular Weight180.12 g/mol
Exact Mass180.04
IUPAC Name3-methyl-2-(trifluoromethyl)penta-3,4-dienoic acid
SMILESC=C=C(C)C(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H7F3O2/c1-3-4(2)5(6(11)12)7(8,9)10/h5H,1H2,2H3,(H,11,12)
InChIKeyYQZXVZZSXLNZCP-UHFFFAOYSA-N
XLogP1.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.12
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2,2-Difluoro-3-methylbut-3-enoic acid
CID 13469588
4,4-Difluoro-2,3-bis(trifluoromethyl)but-3-enoic acid
CID 23263231
3-(Trifluoromethyl)but-3-enoic acid
CID 19844958
2-(2,2,2-Trifluoroethyl)but-3-enoic acid
CID 20693760
4,4,4-Trifluoro-3-methyl-2-methylidenebutanoic acid
CID 21880489
2-(Difluoromethylidene)-3-methylbutanoic acid
CID 142451091
2-Fluoro-2,3-dimethylbut-3-enoic acid
CID 148317760
4-Oxo-3-(trifluoromethyl)but-3-enoic acid
CID 150283274
2,3-Dimethylpenta-3,4-dienoic acid
CID 55300475
2-(Trifluoromethyl)hexa-3,4-dienoic acid
CID 11480802
4,5,5-Trifluoro-2-methylpent-4-enoic acid
CID 22336818
2-(1,1,1,3,3,3-Hexafluoropropan-2-yl)buta-2,3-dienoic acid
CID 23272159

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(trifluoromethyl)penta-3,4-dienoic acid?
The IUPAC name of 3-methyl-2-(trifluoromethyl)penta-3,4-dienoic acid (CID 11446680) is 3-methyl-2-(trifluoromethyl)penta-3,4-dienoic acid.
What is the SMILES notation for 3-methyl-2-(trifluoromethyl)penta-3,4-dienoic acid?
The canonical SMILES for 3-methyl-2-(trifluoromethyl)penta-3,4-dienoic acid is C=C=C(C)C(C(=O)O)C(F)(F)F.
What is the InChIKey of 3-methyl-2-(trifluoromethyl)penta-3,4-dienoic acid?
The InChIKey is YQZXVZZSXLNZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3O2/c1-3-4(2)5(6(11)12)7(8,9)10/h5H,1H2,2H3,(H,11,12).
What are the key properties of 3-methyl-2-(trifluoromethyl)penta-3,4-dienoic acid?
3-methyl-2-(trifluoromethyl)penta-3,4-dienoic acid has a molecular weight of 180.12 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(trifluoromethyl)penta-3,4-dienoic acid is sourced from PubChem (CID 11446680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).