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

C6H6F3O2- — CID 76540420

IUPAC5,5,5-trifluoro-2-methylpent-2-enoate
SMILESCC(=CCC(F)(F)F)C(=O)[O-]
InChIInChI=1S/C6H7F3O2/c1-4(5(10)11)2-3-6(7,8)9/h2H,3H2,1H3,(H,10,11)/p-1
InChIKeyDUBNIWRNWNABBD-UHFFFAOYSA-M
MW167.11 g/mol
LogP0.63
Rot. Bonds2

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

5,5,5-trifluoro-2-methylpent-2-enoate (PubChem CID 76540420) has the molecular formula C6H6F3O2- and a molecular weight of 167.11 g/mol. Its IUPAC name is 5,5,5-trifluoro-2-methylpent-2-enoate.

Molecular Properties

Compound Name5,5,5-trifluoro-2-methylpent-2-enoate
PubChem CID76540420
Molecular FormulaC6H6F3O2-
Molecular Weight167.11 g/mol
Exact Mass167.03
IUPAC Name5,5,5-trifluoro-2-methylpent-2-enoate
SMILESCC(=CCC(F)(F)F)C(=O)[O-]
InChIInChI=1S/C6H7F3O2/c1-4(5(10)11)2-3-6(7,8)9/h2H,3H2,1H3,(H,10,11)/p-1
InChIKeyDUBNIWRNWNABBD-UHFFFAOYSA-M
XLogP0.63
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.11
LogP ≤ 50.63
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 5,5,5-trifluoro-2-methylpent-2-enoate?
The IUPAC name of 5,5,5-trifluoro-2-methylpent-2-enoate (CID 76540420) is 5,5,5-trifluoro-2-methylpent-2-enoate.
What is the SMILES notation for 5,5,5-trifluoro-2-methylpent-2-enoate?
The canonical SMILES for 5,5,5-trifluoro-2-methylpent-2-enoate is CC(=CCC(F)(F)F)C(=O)[O-].
What is the InChIKey of 5,5,5-trifluoro-2-methylpent-2-enoate?
The InChIKey is DUBNIWRNWNABBD-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H7F3O2/c1-4(5(10)11)2-3-6(7,8)9/h2H,3H2,1H3,(H,10,11)/p-1.
What are the key properties of 5,5,5-trifluoro-2-methylpent-2-enoate?
5,5,5-trifluoro-2-methylpent-2-enoate has a molecular weight of 167.11 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-2-methylpent-2-enoate is sourced from PubChem (CID 76540420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).