ethyl 2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoate

C15H17F3O3 — CID 15439979

IUPACethyl 2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoate
SMILESC=CCC(OCc1ccccc1)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C15H17F3O3/c1-3-10-14(15(16,17)18,13(19)20-4-2)21-11-12-8-6-5-7-9-12/h3,5-9H,1,4,10-11H2,2H3
InChIKeyASSCUORJDISMMX-UHFFFAOYSA-N
MW302.29 g/mol
LogP3.64
Rot. Bonds7

About ethyl 2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoate

ethyl 2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoate (PubChem CID 15439979) has the molecular formula C15H17F3O3 and a molecular weight of 302.29 g/mol. Its IUPAC name is ethyl 2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl 2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoate
PubChem CID15439979
Molecular FormulaC15H17F3O3
Molecular Weight302.29 g/mol
Exact Mass302.11
IUPAC Nameethyl 2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoate
SMILESC=CCC(OCc1ccccc1)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C15H17F3O3/c1-3-10-14(15(16,17)18,13(19)20-4-2)21-11-12-8-6-5-7-9-12/h3,5-9H,1,4,10-11H2,2H3
InChIKeyASSCUORJDISMMX-UHFFFAOYSA-N
XLogP3.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoate?
The IUPAC name of ethyl 2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoate (CID 15439979) is ethyl 2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoate.
What is the SMILES notation for ethyl 2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoate?
The canonical SMILES for ethyl 2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoate is C=CCC(OCc1ccccc1)(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoate?
The InChIKey is ASSCUORJDISMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O3/c1-3-10-14(15(16,17)18,13(19)20-4-2)21-11-12-8-6-5-7-9-12/h3,5-9H,1,4,10-11H2,2H3.
What are the key properties of ethyl 2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoate?
ethyl 2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoate has a molecular weight of 302.29 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoate is sourced from PubChem (CID 15439979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).