methyl 4,4,5,6,6,6-hexafluoro-5-(trifluoromethyl)hex-2-enoate

C8H5F9O2 — CID 174926285

IUPACmethyl 4,4,5,6,6,6-hexafluoro-5-(trifluoromethyl)hex-2-enoate
SMILESCOC(=O)C=CC(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H5F9O2/c1-19-4(18)2-3-5(9,10)6(11,7(12,13)14)8(15,16)17/h2-3H,1H3
InChIKeyZRSMQUYKVRQBRV-UHFFFAOYSA-N
MW304.11 g/mol
LogP3.18
Rot. Bonds3

About methyl 4,4,5,6,6,6-hexafluoro-5-(trifluoromethyl)hex-2-enoate

methyl 4,4,5,6,6,6-hexafluoro-5-(trifluoromethyl)hex-2-enoate (PubChem CID 174926285) has the molecular formula C8H5F9O2 and a molecular weight of 304.11 g/mol. Its IUPAC name is methyl 4,4,5,6,6,6-hexafluoro-5-(trifluoromethyl)hex-2-enoate.

Molecular Properties

Compound Namemethyl 4,4,5,6,6,6-hexafluoro-5-(trifluoromethyl)hex-2-enoate
PubChem CID174926285
Molecular FormulaC8H5F9O2
Molecular Weight304.11 g/mol
Exact Mass304.01
IUPAC Namemethyl 4,4,5,6,6,6-hexafluoro-5-(trifluoromethyl)hex-2-enoate
SMILESCOC(=O)C=CC(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H5F9O2/c1-19-4(18)2-3-5(9,10)6(11,7(12,13)14)8(15,16)17/h2-3H,1H3
InChIKeyZRSMQUYKVRQBRV-UHFFFAOYSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.11
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 4,4,5,6,6,6-hexafluoro-5-(trifluoromethyl)hex-2-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4,4,5,6,6,6-hexafluoro-5-(trifluoromethyl)hex-2-enoate?
The IUPAC name of methyl 4,4,5,6,6,6-hexafluoro-5-(trifluoromethyl)hex-2-enoate (CID 174926285) is methyl 4,4,5,6,6,6-hexafluoro-5-(trifluoromethyl)hex-2-enoate.
What is the SMILES notation for methyl 4,4,5,6,6,6-hexafluoro-5-(trifluoromethyl)hex-2-enoate?
The canonical SMILES for methyl 4,4,5,6,6,6-hexafluoro-5-(trifluoromethyl)hex-2-enoate is COC(=O)C=CC(F)(F)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of methyl 4,4,5,6,6,6-hexafluoro-5-(trifluoromethyl)hex-2-enoate?
The InChIKey is ZRSMQUYKVRQBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F9O2/c1-19-4(18)2-3-5(9,10)6(11,7(12,13)14)8(15,16)17/h2-3H,1H3.
What are the key properties of methyl 4,4,5,6,6,6-hexafluoro-5-(trifluoromethyl)hex-2-enoate?
methyl 4,4,5,6,6,6-hexafluoro-5-(trifluoromethyl)hex-2-enoate has a molecular weight of 304.11 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4,5,6,6,6-hexafluoro-5-(trifluoromethyl)hex-2-enoate is sourced from PubChem (CID 174926285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).