3-methyl-2-(trifluoromethyl)pent-4-enoic acid

C7H9F3O2 — CID 13332041

IUPAC3-methyl-2-(trifluoromethyl)pent-4-enoic acid
SMILESC=CC(C)C(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H9F3O2/c1-3-4(2)5(6(11)12)7(8,9)10/h3-5H,1H2,2H3,(H,11,12)
InChIKeyVVLZJACCHKRYHR-UHFFFAOYSA-N
MW182.14 g/mol
LogP2.07
Rot. Bonds3

About 3-methyl-2-(trifluoromethyl)pent-4-enoic acid

3-methyl-2-(trifluoromethyl)pent-4-enoic acid (PubChem CID 13332041) has the molecular formula C7H9F3O2 and a molecular weight of 182.14 g/mol. Its IUPAC name is 3-methyl-2-(trifluoromethyl)pent-4-enoic acid.

Molecular Properties

Compound Name3-methyl-2-(trifluoromethyl)pent-4-enoic acid
PubChem CID13332041
Molecular FormulaC7H9F3O2
Molecular Weight182.14 g/mol
Exact Mass182.06
IUPAC Name3-methyl-2-(trifluoromethyl)pent-4-enoic acid
SMILESC=CC(C)C(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H9F3O2/c1-3-4(2)5(6(11)12)7(8,9)10/h3-5H,1H2,2H3,(H,11,12)
InChIKeyVVLZJACCHKRYHR-UHFFFAOYSA-N
XLogP2.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-4-pentenoic acid
CID 549519
3-Methyl-4-pentenoic acid
CID 3456032
2,2-Difluoro-4-pentenoic acid
CID 11954656
(2R)-2-Methylpent-4-enoic acid
CID 7167861
2-Ethylbut-3-enoic acid
CID 18793227
2,3-Dimethylpent-4-enoic acid
CID 544071
4-Pentenoic acid, 2-(trifluoromethyl)-
CID 11805141
(S)-2-Methyl-4-pentenoic acid
CID 7019646
2,2-Difluoro-3,3-dimethylpent-4-enoic acid
CID 11843583
(2S,3S)-2,3-dimethylpent-4-enoic acid
CID 10997055
2-Fluoro-2-(trifluoromethyl)pent-4-enoic acid
CID 13239881
(4E)-2-(trifluoromethyl)-4-hexenoic acid
CID 11788641

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(trifluoromethyl)pent-4-enoic acid?
The IUPAC name of 3-methyl-2-(trifluoromethyl)pent-4-enoic acid (CID 13332041) is 3-methyl-2-(trifluoromethyl)pent-4-enoic acid.
What is the SMILES notation for 3-methyl-2-(trifluoromethyl)pent-4-enoic acid?
The canonical SMILES for 3-methyl-2-(trifluoromethyl)pent-4-enoic acid is C=CC(C)C(C(=O)O)C(F)(F)F.
What is the InChIKey of 3-methyl-2-(trifluoromethyl)pent-4-enoic acid?
The InChIKey is VVLZJACCHKRYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O2/c1-3-4(2)5(6(11)12)7(8,9)10/h3-5H,1H2,2H3,(H,11,12).
What are the key properties of 3-methyl-2-(trifluoromethyl)pent-4-enoic acid?
3-methyl-2-(trifluoromethyl)pent-4-enoic acid has a molecular weight of 182.14 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(trifluoromethyl)pent-4-enoic acid is sourced from PubChem (CID 13332041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).