ethyl 8,8,8-trifluorooct-6-enoate

C10H15F3O2 — CID 162537305

IUPACethyl 8,8,8-trifluorooct-6-enoate
SMILESCCOC(=O)CCCCC=CC(F)(F)F
InChIInChI=1S/C10H15F3O2/c1-2-15-9(14)7-5-3-4-6-8-10(11,12)13/h6,8H,2-5,7H2,1H3
InChIKeyNTZOVTWIUGVMJN-UHFFFAOYSA-N
MW224.22 g/mol
LogP3.23
Rot. Bonds6

About ethyl 8,8,8-trifluorooct-6-enoate

ethyl 8,8,8-trifluorooct-6-enoate (PubChem CID 162537305) has the molecular formula C10H15F3O2 and a molecular weight of 224.22 g/mol. Its IUPAC name is ethyl 8,8,8-trifluorooct-6-enoate.

Molecular Properties

Compound Nameethyl 8,8,8-trifluorooct-6-enoate
PubChem CID162537305
Molecular FormulaC10H15F3O2
Molecular Weight224.22 g/mol
Exact Mass224.10
IUPAC Nameethyl 8,8,8-trifluorooct-6-enoate
SMILESCCOC(=O)CCCCC=CC(F)(F)F
InChIInChI=1S/C10H15F3O2/c1-2-15-9(14)7-5-3-4-6-8-10(11,12)13/h6,8H,2-5,7H2,1H3
InChIKeyNTZOVTWIUGVMJN-UHFFFAOYSA-N
XLogP3.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-9,9-dimethyldec-7-enoate
CID 102355070
ethyl (6Z)-nona-6,8-dienoate
CID 11001790
ethyl octadeca-9,11-dienoate
CID 71333061
ethyl (E)-11-iodoundec-10-enoate
CID 100951018
ethyl (Z)-icos-9-enoate
CID 72941815
ethyl octadec-8-enoate
CID 71350628
ethyl hept-6-enoate
CID 560341
ethyl (8E,10E)-dodeca-6,8,10-trienoate
CID 135026135
carbon monoxide;ethyl (6Z)-nona-6,8-dienoate;iron
CID 11001789
CID 175771564
CID 175771564
ethyl (6E,9E,12E)-hexadeca-6,9,12,15-tetraenoate
CID 171042765
diethyl hexanedioate
CID 160747628

Frequently Asked Questions

What is the IUPAC name of ethyl 8,8,8-trifluorooct-6-enoate?
The IUPAC name of ethyl 8,8,8-trifluorooct-6-enoate (CID 162537305) is ethyl 8,8,8-trifluorooct-6-enoate.
What is the SMILES notation for ethyl 8,8,8-trifluorooct-6-enoate?
The canonical SMILES for ethyl 8,8,8-trifluorooct-6-enoate is CCOC(=O)CCCCC=CC(F)(F)F.
What is the InChIKey of ethyl 8,8,8-trifluorooct-6-enoate?
The InChIKey is NTZOVTWIUGVMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O2/c1-2-15-9(14)7-5-3-4-6-8-10(11,12)13/h6,8H,2-5,7H2,1H3.
What are the key properties of ethyl 8,8,8-trifluorooct-6-enoate?
ethyl 8,8,8-trifluorooct-6-enoate has a molecular weight of 224.22 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8,8,8-trifluorooct-6-enoate is sourced from PubChem (CID 162537305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).