5,6,6,6-tetrafluoro-2-methylhex-2-enoic acid

C7H8F4O2 — CID 173409624

IUPAC5,6,6,6-tetrafluoro-2-methylhex-2-enoic acid
SMILESCC(=CCC(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H8F4O2/c1-4(6(12)13)2-3-5(8)7(9,10)11/h2,5H,3H2,1H3,(H,12,13)
InChIKeyQRIIEDPCNJHIGR-UHFFFAOYSA-N
MW200.13 g/mol
LogP2.31
Rot. Bonds3

About 5,6,6,6-tetrafluoro-2-methylhex-2-enoic acid

5,6,6,6-tetrafluoro-2-methylhex-2-enoic acid (PubChem CID 173409624) has the molecular formula C7H8F4O2 and a molecular weight of 200.13 g/mol. Its IUPAC name is 5,6,6,6-tetrafluoro-2-methylhex-2-enoic acid.

Molecular Properties

Compound Name5,6,6,6-tetrafluoro-2-methylhex-2-enoic acid
PubChem CID173409624
Molecular FormulaC7H8F4O2
Molecular Weight200.13 g/mol
Exact Mass200.05
IUPAC Name5,6,6,6-tetrafluoro-2-methylhex-2-enoic acid
SMILESCC(=CCC(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H8F4O2/c1-4(6(12)13)2-3-5(8)7(9,10)11/h2,5H,3H2,1H3,(H,12,13)
InChIKeyQRIIEDPCNJHIGR-UHFFFAOYSA-N
XLogP2.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.13
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5,6,6,6-tetrafluoro-2-methylhex-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-6,6,6-trifluoro-2-methyl-5-(trifluoromethyl)hex-2-enoic acid
CID 87645960
(E,5R)-5-hydroxy-2-methylhex-2-enoic acid
CID 55302737
5,5,6,6,7,7-hexafluoro-2-methylhept-2-enoic acid
CID 57042454
5-chloro-5-hydroxy-2-methylpent-2-enoic acid
CID 57143076
azane;2-methyl-5-sulfohex-2-enoic acid
CID 173156028
4-fluoro-2-methylbut-2-enoic acid
CID 57003998
(E)-4,4,5,6,6,6-hexafluoro-2-methylhex-2-enoic acid
CID 87441733
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
(E)-5-methoxy-2-methylhept-2-enoic acid
CID 87143221
5-hydroxy-2-methylhex-2-enoic acid;prop-2-enoic acid
CID 157146247

Frequently Asked Questions

What is the IUPAC name of 5,6,6,6-tetrafluoro-2-methylhex-2-enoic acid?
The IUPAC name of 5,6,6,6-tetrafluoro-2-methylhex-2-enoic acid (CID 173409624) is 5,6,6,6-tetrafluoro-2-methylhex-2-enoic acid.
What is the SMILES notation for 5,6,6,6-tetrafluoro-2-methylhex-2-enoic acid?
The canonical SMILES for 5,6,6,6-tetrafluoro-2-methylhex-2-enoic acid is CC(=CCC(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 5,6,6,6-tetrafluoro-2-methylhex-2-enoic acid?
The InChIKey is QRIIEDPCNJHIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F4O2/c1-4(6(12)13)2-3-5(8)7(9,10)11/h2,5H,3H2,1H3,(H,12,13).
What are the key properties of 5,6,6,6-tetrafluoro-2-methylhex-2-enoic acid?
5,6,6,6-tetrafluoro-2-methylhex-2-enoic acid has a molecular weight of 200.13 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,6,6-tetrafluoro-2-methylhex-2-enoic acid is sourced from PubChem (CID 173409624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).