ethyl (E)-3-cyclopentyl-4,4,4-trifluorobut-2-enoate

C11H15F3O2 — CID 15002816

IUPACethyl (E)-3-cyclopentyl-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)/C=C(\C1CCCC1)C(F)(F)F
InChIInChI=1S/C11H15F3O2/c1-2-16-10(15)7-9(11(12,13)14)8-5-3-4-6-8/h7-8H,2-6H2,1H3/b9-7+
InChIKeyPGFHILWXHCCQSW-VQHVLOKHSA-N
MW236.23 g/mol
LogP3.23
Rot. Bonds3

About ethyl (E)-3-cyclopentyl-4,4,4-trifluorobut-2-enoate

ethyl (E)-3-cyclopentyl-4,4,4-trifluorobut-2-enoate (PubChem CID 15002816) has the molecular formula C11H15F3O2 and a molecular weight of 236.23 g/mol. Its IUPAC name is ethyl (E)-3-cyclopentyl-4,4,4-trifluorobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-cyclopentyl-4,4,4-trifluorobut-2-enoate
PubChem CID15002816
Molecular FormulaC11H15F3O2
Molecular Weight236.23 g/mol
Exact Mass236.10
IUPAC Nameethyl (E)-3-cyclopentyl-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)/C=C(\C1CCCC1)C(F)(F)F
InChIInChI=1S/C11H15F3O2/c1-2-16-10(15)7-9(11(12,13)14)8-5-3-4-6-8/h7-8H,2-6H2,1H3/b9-7+
InChIKeyPGFHILWXHCCQSW-VQHVLOKHSA-N
XLogP3.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-3-cyclopentyl-4,4,4-trifluorobut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Acetic acid, (2-isopropenylcyclopentylidene)-, methyl ester
CID 5374717
ethyl (E)-3-cyclohex-2-en-1-yl-4,4,4-trifluorobut-2-enoate
CID 135008238
ethyl (Z)-3-cyclohexyl-3-fluoroprop-2-enoate
CID 138979949
2,2,2-trifluoroethyl (2E)-2-[(1S,5S)-6-bicyclo[3.2.0]heptanylidene]acetate
CID 164677070
ethyl (2E)-2-(3-methylcyclopentylidene)acetate
CID 14735761
ethyl (E)-3-cyclopentylbut-2-enoate
CID 89095864
ethyl (E)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-3-methylnon-2-enoate
CID 102089595
Ethyl 3-ethyl-4,7-dimethyl-2,6-octadienoate
CID 94099
Einecs 261-314-3
CID 6436716
ethyl (E)-3-(trifluoromethyl)hept-2-enoate
CID 13418029
ethyl (Z)-3-(trifluoromethyl)non-2-enoate
CID 19890427
ethyl (Z)-3-(trifluoromethyl)hept-2-enoate
CID 19890434

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-cyclopentyl-4,4,4-trifluorobut-2-enoate?
The IUPAC name of ethyl (E)-3-cyclopentyl-4,4,4-trifluorobut-2-enoate (CID 15002816) is ethyl (E)-3-cyclopentyl-4,4,4-trifluorobut-2-enoate.
What is the SMILES notation for ethyl (E)-3-cyclopentyl-4,4,4-trifluorobut-2-enoate?
The canonical SMILES for ethyl (E)-3-cyclopentyl-4,4,4-trifluorobut-2-enoate is CCOC(=O)/C=C(\C1CCCC1)C(F)(F)F.
What is the InChIKey of ethyl (E)-3-cyclopentyl-4,4,4-trifluorobut-2-enoate?
The InChIKey is PGFHILWXHCCQSW-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H15F3O2/c1-2-16-10(15)7-9(11(12,13)14)8-5-3-4-6-8/h7-8H,2-6H2,1H3/b9-7+.
What are the key properties of ethyl (E)-3-cyclopentyl-4,4,4-trifluorobut-2-enoate?
ethyl (E)-3-cyclopentyl-4,4,4-trifluorobut-2-enoate has a molecular weight of 236.23 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-cyclopentyl-4,4,4-trifluorobut-2-enoate is sourced from PubChem (CID 15002816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).