methyl 5,5,5-trifluoro-2-methylpent-2-enoate

C7H9F3O2 — CID 56999038

IUPACmethyl 5,5,5-trifluoro-2-methylpent-2-enoate
SMILESCOC(=O)C(C)=CCC(F)(F)F
InChIInChI=1S/C7H9F3O2/c1-5(6(11)12-2)3-4-7(8,9)10/h3H,4H2,1-2H3
InChIKeyHYQXCXDVNYHMCV-UHFFFAOYSA-N
MW182.14 g/mol
LogP2.06
Rot. Bonds2

About methyl 5,5,5-trifluoro-2-methylpent-2-enoate

methyl 5,5,5-trifluoro-2-methylpent-2-enoate (PubChem CID 56999038) has the molecular formula C7H9F3O2 and a molecular weight of 182.14 g/mol. Its IUPAC name is methyl 5,5,5-trifluoro-2-methylpent-2-enoate.

Molecular Properties

Compound Namemethyl 5,5,5-trifluoro-2-methylpent-2-enoate
PubChem CID56999038
Molecular FormulaC7H9F3O2
Molecular Weight182.14 g/mol
Exact Mass182.06
IUPAC Namemethyl 5,5,5-trifluoro-2-methylpent-2-enoate
SMILESCOC(=O)C(C)=CCC(F)(F)F
InChIInChI=1S/C7H9F3O2/c1-5(6(11)12-2)3-4-7(8,9)10/h3H,4H2,1-2H3
InChIKeyHYQXCXDVNYHMCV-UHFFFAOYSA-N
XLogP2.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5,5,5-trifluoro-2-methylpent-2-enoate?
The IUPAC name of methyl 5,5,5-trifluoro-2-methylpent-2-enoate (CID 56999038) is methyl 5,5,5-trifluoro-2-methylpent-2-enoate.
What is the SMILES notation for methyl 5,5,5-trifluoro-2-methylpent-2-enoate?
The canonical SMILES for methyl 5,5,5-trifluoro-2-methylpent-2-enoate is COC(=O)C(C)=CCC(F)(F)F.
What is the InChIKey of methyl 5,5,5-trifluoro-2-methylpent-2-enoate?
The InChIKey is HYQXCXDVNYHMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O2/c1-5(6(11)12-2)3-4-7(8,9)10/h3H,4H2,1-2H3.
What are the key properties of methyl 5,5,5-trifluoro-2-methylpent-2-enoate?
methyl 5,5,5-trifluoro-2-methylpent-2-enoate has a molecular weight of 182.14 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5,5-trifluoro-2-methylpent-2-enoate is sourced from PubChem (CID 56999038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).