ethyl (E,3R)-6-phenylmethoxy-3-(trifluoromethyl)hex-4-enoate

C16H19F3O3 — CID 102093047

IUPACethyl (E,3R)-6-phenylmethoxy-3-(trifluoromethyl)hex-4-enoate
SMILESCCOC(=O)C[C@H](/C=C/COCc1ccccc1)C(F)(F)F
InChIInChI=1S/C16H19F3O3/c1-2-22-15(20)11-14(16(17,18)19)9-6-10-21-12-13-7-4-3-5-8-13/h3-9,14H,2,10-12H2,1H3/b9-6+/t14-/m0/s1
InChIKeyYZBGUTFOXQDENA-MRZGDXHCSA-N
MW316.32 g/mol
LogP3.89
Rot. Bonds8

About ethyl (E,3R)-6-phenylmethoxy-3-(trifluoromethyl)hex-4-enoate

ethyl (E,3R)-6-phenylmethoxy-3-(trifluoromethyl)hex-4-enoate (PubChem CID 102093047) has the molecular formula C16H19F3O3 and a molecular weight of 316.32 g/mol. Its IUPAC name is ethyl (E,3R)-6-phenylmethoxy-3-(trifluoromethyl)hex-4-enoate.

Molecular Properties

Compound Nameethyl (E,3R)-6-phenylmethoxy-3-(trifluoromethyl)hex-4-enoate
PubChem CID102093047
Molecular FormulaC16H19F3O3
Molecular Weight316.32 g/mol
Exact Mass316.13
IUPAC Nameethyl (E,3R)-6-phenylmethoxy-3-(trifluoromethyl)hex-4-enoate
SMILESCCOC(=O)C[C@H](/C=C/COCc1ccccc1)C(F)(F)F
InChIInChI=1S/C16H19F3O3/c1-2-22-15(20)11-14(16(17,18)19)9-6-10-21-12-13-7-4-3-5-8-13/h3-9,14H,2,10-12H2,1H3/b9-6+/t14-/m0/s1
InChIKeyYZBGUTFOXQDENA-MRZGDXHCSA-N
XLogP3.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,3R)-3-fluoro-6-phenylmethoxy-3-(phenylmethoxymethyl)hex-4-enoate
CID 11025483
(E,2S)-1,1,1-trifluoro-5-phenylmethoxypent-3-en-2-ol
CID 10977738
ethyl 2-oxo-5-phenylmethoxypent-3-enoate
CID 71345997
ethyl (2Z,4E)-6-phenylmethoxyhexa-2,4-dienoate
CID 11499739
ethyl 4,4,4-trifluoro-3-(phenylmethoxycarbonylamino)butanoate
CID 162782346
ethyl (2E,6Z)-8-phenylmethoxyocta-2,6-dienoate
CID 10084732
1-O,1-O-dibenzyl 2-O-ethyl ethane-1,1,2-tricarboxylate
CID 130210104
diethyl 3-phenylmethoxypentanedioate
CID 73212048
ethyl (3R,5R)-3,5-dihydroxy-6-phenylmethoxyhexanoate
CID 102254897
[(E)-5-(trifluoromethyl)non-3-enoxy]methylbenzene
CID 15311806
(2S)-2-[(Z)-3-phenylmethoxyprop-1-enyl]heptanoic acid
CID 101175569
ethyl (E)-4-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]but-2-enoate
CID 171060040

Frequently Asked Questions

What is the IUPAC name of ethyl (E,3R)-6-phenylmethoxy-3-(trifluoromethyl)hex-4-enoate?
The IUPAC name of ethyl (E,3R)-6-phenylmethoxy-3-(trifluoromethyl)hex-4-enoate (CID 102093047) is ethyl (E,3R)-6-phenylmethoxy-3-(trifluoromethyl)hex-4-enoate.
What is the SMILES notation for ethyl (E,3R)-6-phenylmethoxy-3-(trifluoromethyl)hex-4-enoate?
The canonical SMILES for ethyl (E,3R)-6-phenylmethoxy-3-(trifluoromethyl)hex-4-enoate is CCOC(=O)C[C@H](/C=C/COCc1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl (E,3R)-6-phenylmethoxy-3-(trifluoromethyl)hex-4-enoate?
The InChIKey is YZBGUTFOXQDENA-MRZGDXHCSA-N. The full InChI is InChI=1S/C16H19F3O3/c1-2-22-15(20)11-14(16(17,18)19)9-6-10-21-12-13-7-4-3-5-8-13/h3-9,14H,2,10-12H2,1H3/b9-6+/t14-/m0/s1.
What are the key properties of ethyl (E,3R)-6-phenylmethoxy-3-(trifluoromethyl)hex-4-enoate?
ethyl (E,3R)-6-phenylmethoxy-3-(trifluoromethyl)hex-4-enoate has a molecular weight of 316.32 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,3R)-6-phenylmethoxy-3-(trifluoromethyl)hex-4-enoate is sourced from PubChem (CID 102093047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).