ethyl 2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoate

C16H19F3O3 — CID 162772865

IUPACethyl 2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoate
SMILESC=CCCC(OCc1ccccc1)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C16H19F3O3/c1-3-5-11-15(16(17,18)19,14(20)21-4-2)22-12-13-9-7-6-8-10-13/h3,6-10H,1,4-5,11-12H2,2H3
InChIKeyNYTRWBIDHUJXPE-UHFFFAOYSA-N
MW316.32 g/mol
LogP4.03
Rot. Bonds8

About ethyl 2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoate

ethyl 2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoate (PubChem CID 162772865) has the molecular formula C16H19F3O3 and a molecular weight of 316.32 g/mol. Its IUPAC name is ethyl 2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoate.

Molecular Properties

Compound Nameethyl 2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoate
PubChem CID162772865
Molecular FormulaC16H19F3O3
Molecular Weight316.32 g/mol
Exact Mass316.13
IUPAC Nameethyl 2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoate
SMILESC=CCCC(OCc1ccccc1)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C16H19F3O3/c1-3-5-11-15(16(17,18)19,14(20)21-4-2)22-12-13-9-7-6-8-10-13/h3,6-10H,1,4-5,11-12H2,2H3
InChIKeyNYTRWBIDHUJXPE-UHFFFAOYSA-N
XLogP4.03
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 ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-amino-3-phenylmethoxy-3-(trifluoromethyl)hept-6-en-2-one
CID 163507187
(2R)-2-phenylmethoxy-2-(trifluoromethyl)hex-5-enehydrazide
CID 162772534
bis((2R)-2-phenylmethoxy-2-(trifluoromethyl)hex-5-enehydrazide);hydrochloride
CID 163534976
tert-butyl N-[[2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoyl]amino]carbamate
CID 162772804
benzyl 3,3-dimethylhept-6-enoate
CID 158520959
2-phenylmethoxy-2-(trifluoromethyl)hex-5-ene-1,1-diol
CID 170115292
ethyl 2-hydroxy-2-phenylmethoxypropanoate
CID 18454908
ethyl 2-benzyl-2-fluorobut-3-enoate
CID 71480711
diethyl 2-methyl-2-[(4-phenylphenyl)methoxy]propanedioate
CID 67230867
tert-butyl N-[[(2R)-2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoyl]amino]carbamate
CID 162772661
ethyl (E,3R)-3-fluoro-6-phenylmethoxy-3-(phenylmethoxymethyl)hex-4-enoate
CID 11025483
ethyl 2-chloro-3-oxo-2-phenylmethoxyhexanoate
CID 141166754

Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoate?
The IUPAC name of ethyl 2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoate (CID 162772865) is ethyl 2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoate.
What is the SMILES notation for ethyl 2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoate?
The canonical SMILES for ethyl 2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoate is C=CCCC(OCc1ccccc1)(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoate?
The InChIKey is NYTRWBIDHUJXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O3/c1-3-5-11-15(16(17,18)19,14(20)21-4-2)22-12-13-9-7-6-8-10-13/h3,6-10H,1,4-5,11-12H2,2H3.
What are the key properties of ethyl 2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoate?
ethyl 2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoate has a molecular weight of 316.32 g/mol, XLogP of 4.03, 8 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)hex-5-enoate is sourced from PubChem (CID 162772865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).