(2S,3R)-3-methyl-2-(3,3,3-trifluoro-2-oxopropyl)pent-4-enoic acid

C9H11F3O3 — CID 162033601

IUPAC(2S,3R)-3-methyl-2-(3,3,3-trifluoro-2-oxopropyl)pent-4-enoic acid
SMILESC=C[C@@H](C)[C@H](CC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C9H11F3O3/c1-3-5(2)6(8(14)15)4-7(13)9(10,11)12/h3,5-6H,1,4H2,2H3,(H,14,15)/t5-,6+/m1/s1
InChIKeyGWXXTZMMZHOJOU-RITPCOANSA-N
MW224.18 g/mol
LogP2.03
Rot. Bonds5

About (2S,3R)-3-methyl-2-(3,3,3-trifluoro-2-oxopropyl)pent-4-enoic acid

(2S,3R)-3-methyl-2-(3,3,3-trifluoro-2-oxopropyl)pent-4-enoic acid (PubChem CID 162033601) has the molecular formula C9H11F3O3 and a molecular weight of 224.18 g/mol. Its IUPAC name is (2S,3R)-3-methyl-2-(3,3,3-trifluoro-2-oxopropyl)pent-4-enoic acid.

Molecular Properties

Compound Name(2S,3R)-3-methyl-2-(3,3,3-trifluoro-2-oxopropyl)pent-4-enoic acid
PubChem CID162033601
Molecular FormulaC9H11F3O3
Molecular Weight224.18 g/mol
Exact Mass224.07
IUPAC Name(2S,3R)-3-methyl-2-(3,3,3-trifluoro-2-oxopropyl)pent-4-enoic acid
SMILESC=C[C@@H](C)[C@H](CC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C9H11F3O3/c1-3-5(2)6(8(14)15)4-7(13)9(10,11)12/h3,5-6H,1,4H2,2H3,(H,14,15)/t5-,6+/m1/s1
InChIKeyGWXXTZMMZHOJOU-RITPCOANSA-N
XLogP2.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.18
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2-benzyl-3-methylpent-4-enoic acid
CID 101105346
2-[(2R)-but-3-en-2-yl]propanedioic acid
CID 87149049
7,7,7-trifluoro-2-methyl-4,6-dioxoheptanoic acid
CID 19789961
2-(1-hydroxyethyl)pent-4-enoic acid
CID 18940262
(2S)-2-[(1S)-1-aminoethyl]pent-4-enoic acid
CID 10866451
1,1,1-trifluoro-4,4-bis(sulfanyl)butan-2-one
CID 22388928
(2S)-2-(hex-5-en-2-ylamino)propanoic acid;2,2,2-trifluoroacetic acid
CID 121457049
3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoic acid
CID 163057760
2-(trifluoromethyl)but-3-enoic acid
CID 87955946
2-[but-3-en-2-yl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258697
ethyl 2,3-dimethylpent-4-enoate
CID 13254527
(2R,3S)-3-hydroxy-2-propylpent-4-enoic acid
CID 135047760

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-methyl-2-(3,3,3-trifluoro-2-oxopropyl)pent-4-enoic acid?
The IUPAC name of (2S,3R)-3-methyl-2-(3,3,3-trifluoro-2-oxopropyl)pent-4-enoic acid (CID 162033601) is (2S,3R)-3-methyl-2-(3,3,3-trifluoro-2-oxopropyl)pent-4-enoic acid.
What is the SMILES notation for (2S,3R)-3-methyl-2-(3,3,3-trifluoro-2-oxopropyl)pent-4-enoic acid?
The canonical SMILES for (2S,3R)-3-methyl-2-(3,3,3-trifluoro-2-oxopropyl)pent-4-enoic acid is C=C[C@@H](C)[C@H](CC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S,3R)-3-methyl-2-(3,3,3-trifluoro-2-oxopropyl)pent-4-enoic acid?
The InChIKey is GWXXTZMMZHOJOU-RITPCOANSA-N. The full InChI is InChI=1S/C9H11F3O3/c1-3-5(2)6(8(14)15)4-7(13)9(10,11)12/h3,5-6H,1,4H2,2H3,(H,14,15)/t5-,6+/m1/s1.
What are the key properties of (2S,3R)-3-methyl-2-(3,3,3-trifluoro-2-oxopropyl)pent-4-enoic acid?
(2S,3R)-3-methyl-2-(3,3,3-trifluoro-2-oxopropyl)pent-4-enoic acid has a molecular weight of 224.18 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-methyl-2-(3,3,3-trifluoro-2-oxopropyl)pent-4-enoic acid is sourced from PubChem (CID 162033601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).