methyl 2-methyl-2-(1,2,2-trifluoroethyl)pent-4-enoate

C9H13F3O2 — CID 138473241

IUPACmethyl 2-methyl-2-(1,2,2-trifluoroethyl)pent-4-enoate
SMILESC=CCC(C)(C(=O)OC)C(F)C(F)F
InChIInChI=1S/C9H13F3O2/c1-4-5-9(2,8(13)14-3)6(10)7(11)12/h4,6-7H,1,5H2,2-3H3
InChIKeyQWKQFVOLNIPHRJ-UHFFFAOYSA-N
MW210.19 g/mol
LogP2.35
Rot. Bonds5

About methyl 2-methyl-2-(1,2,2-trifluoroethyl)pent-4-enoate

methyl 2-methyl-2-(1,2,2-trifluoroethyl)pent-4-enoate (PubChem CID 138473241) has the molecular formula C9H13F3O2 and a molecular weight of 210.19 g/mol. Its IUPAC name is methyl 2-methyl-2-(1,2,2-trifluoroethyl)pent-4-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-(1,2,2-trifluoroethyl)pent-4-enoate
PubChem CID138473241
Molecular FormulaC9H13F3O2
Molecular Weight210.19 g/mol
Exact Mass210.09
IUPAC Namemethyl 2-methyl-2-(1,2,2-trifluoroethyl)pent-4-enoate
SMILESC=CCC(C)(C(=O)OC)C(F)C(F)F
InChIInChI=1S/C9H13F3O2/c1-4-5-9(2,8(13)14-3)6(10)7(11)12/h4,6-7H,1,5H2,2-3H3
InChIKeyQWKQFVOLNIPHRJ-UHFFFAOYSA-N
XLogP2.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(hydroxymethyl)-2-methylpent-4-enoate
CID 18728417
methyl 2-ethyl-2-methylpent-4-enoate
CID 14714437
methyl (2S)-2-amino-2-methylpent-4-enoate
CID 10261200
tetramethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate
CID 11349994
ethyl (2S)-2-[(1S)-1-methoxyethyl]-2-methylpent-4-enoate
CID 101058403
methyl (2S)-2-(aziridin-1-yl)-2-methylpent-4-enoate
CID 163655825
methyl 2-(aminomethyl)-3-fluoro-2-methylbutanoate
CID 105432092
methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]pent-4-enoate
CID 101412857
ethyl (2R)-2-[(1S)-1-hydroxyethyl]-2-methylpent-4-enoate
CID 13299649
ethyl (2S)-2-[(1S)-1-hydroxyethyl]-2-methylpent-4-enoate
CID 13299650
dimethyl 2-(2-oxopropyl)-2-prop-2-enylpropanedioate
CID 46895391
ethyl (2S)-2-[(1R)-1-hydroxypropyl]-2-methylpent-4-enoate
CID 58226973

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-(1,2,2-trifluoroethyl)pent-4-enoate?
The IUPAC name of methyl 2-methyl-2-(1,2,2-trifluoroethyl)pent-4-enoate (CID 138473241) is methyl 2-methyl-2-(1,2,2-trifluoroethyl)pent-4-enoate.
What is the SMILES notation for methyl 2-methyl-2-(1,2,2-trifluoroethyl)pent-4-enoate?
The canonical SMILES for methyl 2-methyl-2-(1,2,2-trifluoroethyl)pent-4-enoate is C=CCC(C)(C(=O)OC)C(F)C(F)F.
What is the InChIKey of methyl 2-methyl-2-(1,2,2-trifluoroethyl)pent-4-enoate?
The InChIKey is QWKQFVOLNIPHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O2/c1-4-5-9(2,8(13)14-3)6(10)7(11)12/h4,6-7H,1,5H2,2-3H3.
What are the key properties of methyl 2-methyl-2-(1,2,2-trifluoroethyl)pent-4-enoate?
methyl 2-methyl-2-(1,2,2-trifluoroethyl)pent-4-enoate has a molecular weight of 210.19 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-(1,2,2-trifluoroethyl)pent-4-enoate is sourced from PubChem (CID 138473241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).