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

C7H9F3O2 — CID 139414896

IUPAC(3R)-4-methyl-3-(trifluoromethyl)pent-4-enoic acid
SMILESC=C(C)[C@@H](CC(=O)O)C(F)(F)F
InChIInChI=1S/C7H9F3O2/c1-4(2)5(3-6(11)12)7(8,9)10/h5H,1,3H2,2H3,(H,11,12)/t5-/m1/s1
InChIKeyZGHTVUCUZKTWRN-RXMQYKEDSA-N
MW182.14 g/mol
LogP2.22
Rot. Bonds3

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

(3R)-4-methyl-3-(trifluoromethyl)pent-4-enoic acid (PubChem CID 139414896) has the molecular formula C7H9F3O2 and a molecular weight of 182.14 g/mol. Its IUPAC name is (3R)-4-methyl-3-(trifluoromethyl)pent-4-enoic acid.

Molecular Properties

Compound Name(3R)-4-methyl-3-(trifluoromethyl)pent-4-enoic acid
PubChem CID139414896
Molecular FormulaC7H9F3O2
Molecular Weight182.14 g/mol
Exact Mass182.06
IUPAC Name(3R)-4-methyl-3-(trifluoromethyl)pent-4-enoic acid
SMILESC=C(C)[C@@H](CC(=O)O)C(F)(F)F
InChIInChI=1S/C7H9F3O2/c1-4(2)5(3-6(11)12)7(8,9)10/h5H,1,3H2,2H3,(H,11,12)/t5-/m1/s1
InChIKeyZGHTVUCUZKTWRN-RXMQYKEDSA-N
XLogP2.22
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 ≤ 52.22
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

(3S)-2-methyl-3-(trifluoromethyl)hex-1-ene
CID 145149361
(3S)-3-hydroxy-4-methylpent-4-enoic acid
CID 75481565
4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid
CID 2782190
4,4,4-trifluoro-3-(2-methylprop-2-enoyloxymethyl)butanoic acid
CID 167048616
4,4,4-trifluoro-3-(fluoromethyl)butan-2-one
CID 141057354
3,4,4,4-tetrafluorobutanoic acid
CID 83856312
(3R)-4-methyl-3-(trifluoromethyl)pentanoic acid
CID 95022408
(2S)-4-oxo-2-(trifluoromethyl)pentanethioic S-acid
CID 57082744
4,4,4-trifluoro-3-(methoxymethyl)butanoic acid
CID 82405962
2-(trifluoromethyl)butanoic acid;hydrochloride
CID 175076034
bis(1,1,1,3,3,3-hexafluoropropan-2-ol);2-methylprop-2-enoic acid
CID 159325388
6-methyl-3-prop-1-en-2-ylhept-6-enoic acid
CID 175242671

Frequently Asked Questions

What is the IUPAC name of (3R)-4-methyl-3-(trifluoromethyl)pent-4-enoic acid?
The IUPAC name of (3R)-4-methyl-3-(trifluoromethyl)pent-4-enoic acid (CID 139414896) is (3R)-4-methyl-3-(trifluoromethyl)pent-4-enoic acid.
What is the SMILES notation for (3R)-4-methyl-3-(trifluoromethyl)pent-4-enoic acid?
The canonical SMILES for (3R)-4-methyl-3-(trifluoromethyl)pent-4-enoic acid is C=C(C)[C@@H](CC(=O)O)C(F)(F)F.
What is the InChIKey of (3R)-4-methyl-3-(trifluoromethyl)pent-4-enoic acid?
The InChIKey is ZGHTVUCUZKTWRN-RXMQYKEDSA-N. The full InChI is InChI=1S/C7H9F3O2/c1-4(2)5(3-6(11)12)7(8,9)10/h5H,1,3H2,2H3,(H,11,12)/t5-/m1/s1.
What are the key properties of (3R)-4-methyl-3-(trifluoromethyl)pent-4-enoic acid?
(3R)-4-methyl-3-(trifluoromethyl)pent-4-enoic acid has a molecular weight of 182.14 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-methyl-3-(trifluoromethyl)pent-4-enoic acid is sourced from PubChem (CID 139414896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).