(E)-5,5,5-trifluoro-2-methyl-4,4-bis(trifluoromethyl)pent-2-enoic acid

C8H5F9O2 — CID 18659314

IUPAC(E)-5,5,5-trifluoro-2-methyl-4,4-bis(trifluoromethyl)pent-2-enoic acid
SMILESC/C(=C\C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H5F9O2/c1-3(4(18)19)2-5(6(9,10)11,7(12,13)14)8(15,16)17/h2H,1H3,(H,18,19)/b3-2+
InChIKeyGWWXKFUHGDSSKM-NSCUHMNNSA-N
MW304.11 g/mol
LogP3.69
Rot. Bonds2

About (E)-5,5,5-trifluoro-2-methyl-4,4-bis(trifluoromethyl)pent-2-enoic acid

(E)-5,5,5-trifluoro-2-methyl-4,4-bis(trifluoromethyl)pent-2-enoic acid (PubChem CID 18659314) has the molecular formula C8H5F9O2 and a molecular weight of 304.11 g/mol. Its IUPAC name is (E)-5,5,5-trifluoro-2-methyl-4,4-bis(trifluoromethyl)pent-2-enoic acid.

Molecular Properties

Compound Name(E)-5,5,5-trifluoro-2-methyl-4,4-bis(trifluoromethyl)pent-2-enoic acid
PubChem CID18659314
Molecular FormulaC8H5F9O2
Molecular Weight304.11 g/mol
Exact Mass304.01
IUPAC Name(E)-5,5,5-trifluoro-2-methyl-4,4-bis(trifluoromethyl)pent-2-enoic acid
SMILESC/C(=C\C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H5F9O2/c1-3(4(18)19)2-5(6(9,10)11,7(12,13)14)8(15,16)17/h2H,1H3,(H,18,19)/b3-2+
InChIKeyGWWXKFUHGDSSKM-NSCUHMNNSA-N
XLogP3.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.11
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (E)-5,5,5-trifluoro-2-methyl-4,4-bis(trifluoromethyl)pent-2-enoic acid?
The IUPAC name of (E)-5,5,5-trifluoro-2-methyl-4,4-bis(trifluoromethyl)pent-2-enoic acid (CID 18659314) is (E)-5,5,5-trifluoro-2-methyl-4,4-bis(trifluoromethyl)pent-2-enoic acid.
What is the SMILES notation for (E)-5,5,5-trifluoro-2-methyl-4,4-bis(trifluoromethyl)pent-2-enoic acid?
The canonical SMILES for (E)-5,5,5-trifluoro-2-methyl-4,4-bis(trifluoromethyl)pent-2-enoic acid is C/C(=C\C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(=O)O.
What is the InChIKey of (E)-5,5,5-trifluoro-2-methyl-4,4-bis(trifluoromethyl)pent-2-enoic acid?
The InChIKey is GWWXKFUHGDSSKM-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H5F9O2/c1-3(4(18)19)2-5(6(9,10)11,7(12,13)14)8(15,16)17/h2H,1H3,(H,18,19)/b3-2+.
What are the key properties of (E)-5,5,5-trifluoro-2-methyl-4,4-bis(trifluoromethyl)pent-2-enoic acid?
(E)-5,5,5-trifluoro-2-methyl-4,4-bis(trifluoromethyl)pent-2-enoic acid has a molecular weight of 304.11 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5,5,5-trifluoro-2-methyl-4,4-bis(trifluoromethyl)pent-2-enoic acid is sourced from PubChem (CID 18659314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).