(E)-6,6,6-trifluoro-2-methyl-5-(trifluoromethyl)hex-2-enoic acid

C8H8F6O2 — CID 87645960

IUPAC(E)-6,6,6-trifluoro-2-methyl-5-(trifluoromethyl)hex-2-enoic acid
SMILESC/C(=C\CC(C(F)(F)F)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H8F6O2/c1-4(6(15)16)2-3-5(7(9,10)11)8(12,13)14/h2,5H,3H2,1H3,(H,15,16)/b4-2+
InChIKeyXXJDUAICJLRCDJ-DUXPYHPUSA-N
MW250.14 g/mol
LogP3.15
Rot. Bonds3

About (E)-6,6,6-trifluoro-2-methyl-5-(trifluoromethyl)hex-2-enoic acid

(E)-6,6,6-trifluoro-2-methyl-5-(trifluoromethyl)hex-2-enoic acid (PubChem CID 87645960) has the molecular formula C8H8F6O2 and a molecular weight of 250.14 g/mol. Its IUPAC name is (E)-6,6,6-trifluoro-2-methyl-5-(trifluoromethyl)hex-2-enoic acid.

Molecular Properties

Compound Name(E)-6,6,6-trifluoro-2-methyl-5-(trifluoromethyl)hex-2-enoic acid
PubChem CID87645960
Molecular FormulaC8H8F6O2
Molecular Weight250.14 g/mol
Exact Mass250.04
IUPAC Name(E)-6,6,6-trifluoro-2-methyl-5-(trifluoromethyl)hex-2-enoic acid
SMILESC/C(=C\CC(C(F)(F)F)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H8F6O2/c1-4(6(15)16)2-3-5(7(9,10)11)8(12,13)14/h2,5H,3H2,1H3,(H,15,16)/b4-2+
InChIKeyXXJDUAICJLRCDJ-DUXPYHPUSA-N
XLogP3.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.14
LogP ≤ 53.15
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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Related Compounds

5,6,6,6-tetrafluoro-2-methylhex-2-enoic acid
CID 173409624
(E,5R)-5-hydroxy-2-methylhex-2-enoic acid
CID 55302737
5-chloro-5-hydroxy-2-methylpent-2-enoic acid
CID 57143076
(E)-5-methoxy-2-methylhept-2-enoic acid
CID 87143221
4-fluoro-2-methylbut-2-enoic acid
CID 57003998
5,5,6,6,7,7-hexafluoro-2-methylhept-2-enoic acid
CID 57042454
5,5-bis(ethylamino)-2-methylpent-2-enoic acid
CID 91263561
5-hydroxy-2-methyloct-2-enoic acid
CID 56988167
(E)-5-hydroxy-6-methoxy-2-methylhex-2-enoic acid
CID 87432109
azane;2-methyl-5-sulfohex-2-enoic acid
CID 173156028
5-hydroxy-2-methylhex-2-enoic acid;prop-2-enoic acid
CID 157146247
CID 158703292
CID 158703292

Frequently Asked Questions

What is the IUPAC name of (E)-6,6,6-trifluoro-2-methyl-5-(trifluoromethyl)hex-2-enoic acid?
The IUPAC name of (E)-6,6,6-trifluoro-2-methyl-5-(trifluoromethyl)hex-2-enoic acid (CID 87645960) is (E)-6,6,6-trifluoro-2-methyl-5-(trifluoromethyl)hex-2-enoic acid.
What is the SMILES notation for (E)-6,6,6-trifluoro-2-methyl-5-(trifluoromethyl)hex-2-enoic acid?
The canonical SMILES for (E)-6,6,6-trifluoro-2-methyl-5-(trifluoromethyl)hex-2-enoic acid is C/C(=C\CC(C(F)(F)F)C(F)(F)F)C(=O)O.
What is the InChIKey of (E)-6,6,6-trifluoro-2-methyl-5-(trifluoromethyl)hex-2-enoic acid?
The InChIKey is XXJDUAICJLRCDJ-DUXPYHPUSA-N. The full InChI is InChI=1S/C8H8F6O2/c1-4(6(15)16)2-3-5(7(9,10)11)8(12,13)14/h2,5H,3H2,1H3,(H,15,16)/b4-2+.
What are the key properties of (E)-6,6,6-trifluoro-2-methyl-5-(trifluoromethyl)hex-2-enoic acid?
(E)-6,6,6-trifluoro-2-methyl-5-(trifluoromethyl)hex-2-enoic acid has a molecular weight of 250.14 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6,6,6-trifluoro-2-methyl-5-(trifluoromethyl)hex-2-enoic acid is sourced from PubChem (CID 87645960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).