cyclopent-2-en-1-yl 3,3,3-trifluoro-2-methoxypropanoate

C9H11F3O3 — CID 54349032

IUPACcyclopent-2-en-1-yl 3,3,3-trifluoro-2-methoxypropanoate
SMILESCOC(C(=O)OC1C=CCC1)C(F)(F)F
InChIInChI=1S/C9H11F3O3/c1-14-7(9(10,11)12)8(13)15-6-4-2-3-5-6/h2,4,6-7H,3,5H2,1H3
InChIKeyUEJQXSOISQNOBF-UHFFFAOYSA-N
MW224.18 g/mol
LogP1.83
Rot. Bonds3

About cyclopent-2-en-1-yl 3,3,3-trifluoro-2-methoxypropanoate

cyclopent-2-en-1-yl 3,3,3-trifluoro-2-methoxypropanoate (PubChem CID 54349032) has the molecular formula C9H11F3O3 and a molecular weight of 224.18 g/mol. Its IUPAC name is cyclopent-2-en-1-yl 3,3,3-trifluoro-2-methoxypropanoate.

Molecular Properties

Compound Namecyclopent-2-en-1-yl 3,3,3-trifluoro-2-methoxypropanoate
PubChem CID54349032
Molecular FormulaC9H11F3O3
Molecular Weight224.18 g/mol
Exact Mass224.07
IUPAC Namecyclopent-2-en-1-yl 3,3,3-trifluoro-2-methoxypropanoate
SMILESCOC(C(=O)OC1C=CCC1)C(F)(F)F
InChIInChI=1S/C9H11F3O3/c1-14-7(9(10,11)12)8(13)15-6-4-2-3-5-6/h2,4,6-7H,3,5H2,1H3
InChIKeyUEJQXSOISQNOBF-UHFFFAOYSA-N
XLogP1.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.18
LogP ≤ 51.83
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

methyl (E,2S,5S)-6,6,6-trifluoro-2-methoxy-5-methylhex-3-enoate
CID 102191546
methyl 2-(trifluoromethyl)-3,6-dihydro-2H-pyran-2-carboxylate
CID 4920697
[(E)-1,1,1-trifluorodec-2-en-4-yl] 2-methoxyacetate
CID 12015072
2-Trifluoromethyl-2,5-dihydro-furan-2-carboxylic acid ethyl ester
CID 58964468
ethyl 3,3-difluoro-2-methyl-3,6-dihydro-2H-pyran-2-carboxylate
CID 86690124
Butyl 2-(1,1,1-trifluorobut-3-en-2-yloxy)acetate
CID 86762131
ethyl (2S)-2-[(E)-4,4,4-trifluorobut-2-enoxy]propanoate
CID 132241803
2-O-[(5E)-2,7,7,7-tetrafluorohepta-1,5-dien-4-yl] 1-O-[(E)-4,4,4-trifluorobut-2-enyl] oxalate
CID 141722403
2-O-[(5E)-2,7,7,8,8,8-hexafluoroocta-1,5-dien-4-yl] 1-O-[(E)-4,4,5,5,5-pentafluoropent-2-enyl] oxalate
CID 141722408
2-O-[(E)-1,1,1,6,6,7,7,7-octafluorohept-4-en-3-yl] 1-O-[(E)-4,4,5,5,5-pentafluoropent-2-enyl] oxalate
CID 141722417
2-O-[(E)-5,5,6,6,6-pentafluorohex-3-en-2-yl] 1-O-[(E)-4,4,5,5,5-pentafluoropent-2-enyl] oxalate
CID 142588393
ethyl 2-[(E)-4,4,4-trifluorobut-2-enoxy]propanoate
CID 146583096

Frequently Asked Questions

What is the IUPAC name of cyclopent-2-en-1-yl 3,3,3-trifluoro-2-methoxypropanoate?
The IUPAC name of cyclopent-2-en-1-yl 3,3,3-trifluoro-2-methoxypropanoate (CID 54349032) is cyclopent-2-en-1-yl 3,3,3-trifluoro-2-methoxypropanoate.
What is the SMILES notation for cyclopent-2-en-1-yl 3,3,3-trifluoro-2-methoxypropanoate?
The canonical SMILES for cyclopent-2-en-1-yl 3,3,3-trifluoro-2-methoxypropanoate is COC(C(=O)OC1C=CCC1)C(F)(F)F.
What is the InChIKey of cyclopent-2-en-1-yl 3,3,3-trifluoro-2-methoxypropanoate?
The InChIKey is UEJQXSOISQNOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O3/c1-14-7(9(10,11)12)8(13)15-6-4-2-3-5-6/h2,4,6-7H,3,5H2,1H3.
What are the key properties of cyclopent-2-en-1-yl 3,3,3-trifluoro-2-methoxypropanoate?
cyclopent-2-en-1-yl 3,3,3-trifluoro-2-methoxypropanoate has a molecular weight of 224.18 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopent-2-en-1-yl 3,3,3-trifluoro-2-methoxypropanoate is sourced from PubChem (CID 54349032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).