ethyl 5-(trifluoromethyl)hex-5-enoate

C9H13F3O2 — CID 146168819

IUPACethyl 5-(trifluoromethyl)hex-5-enoate
SMILESC=C(CCCC(=O)OCC)C(F)(F)F
InChIInChI=1S/C9H13F3O2/c1-3-14-8(13)6-4-5-7(2)9(10,11)12/h2-6H2,1H3
InChIKeyWMCZPEUENPKZCO-UHFFFAOYSA-N
MW210.19 g/mol
LogP2.84
Rot. Bonds5

About ethyl 5-(trifluoromethyl)hex-5-enoate

ethyl 5-(trifluoromethyl)hex-5-enoate (PubChem CID 146168819) has the molecular formula C9H13F3O2 and a molecular weight of 210.19 g/mol. Its IUPAC name is ethyl 5-(trifluoromethyl)hex-5-enoate.

Molecular Properties

Compound Nameethyl 5-(trifluoromethyl)hex-5-enoate
PubChem CID146168819
Molecular FormulaC9H13F3O2
Molecular Weight210.19 g/mol
Exact Mass210.09
IUPAC Nameethyl 5-(trifluoromethyl)hex-5-enoate
SMILESC=C(CCCC(=O)OCC)C(F)(F)F
InChIInChI=1S/C9H13F3O2/c1-3-14-8(13)6-4-5-7(2)9(10,11)12/h2-6H2,1H3
InChIKeyWMCZPEUENPKZCO-UHFFFAOYSA-N
XLogP2.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(trifluoromethyl)hex-5-enoate?
The IUPAC name of ethyl 5-(trifluoromethyl)hex-5-enoate (CID 146168819) is ethyl 5-(trifluoromethyl)hex-5-enoate.
What is the SMILES notation for ethyl 5-(trifluoromethyl)hex-5-enoate?
The canonical SMILES for ethyl 5-(trifluoromethyl)hex-5-enoate is C=C(CCCC(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 5-(trifluoromethyl)hex-5-enoate?
The InChIKey is WMCZPEUENPKZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O2/c1-3-14-8(13)6-4-5-7(2)9(10,11)12/h2-6H2,1H3.
What are the key properties of ethyl 5-(trifluoromethyl)hex-5-enoate?
ethyl 5-(trifluoromethyl)hex-5-enoate has a molecular weight of 210.19 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(trifluoromethyl)hex-5-enoate is sourced from PubChem (CID 146168819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).