methyl 4-(trifluoromethyl)pent-4-en-2-ynoate

C7H5F3O2 — CID 166449226

IUPACmethyl 4-(trifluoromethyl)pent-4-en-2-ynoate
SMILESC=C(C#CC(=O)OC)C(F)(F)F
InChIInChI=1S/C7H5F3O2/c1-5(7(8,9)10)3-4-6(11)12-2/h1H2,2H3
InChIKeyNUSDXVYPSASJRB-UHFFFAOYSA-N
MW178.11 g/mol
LogP1.28
Rot. Bonds

About methyl 4-(trifluoromethyl)pent-4-en-2-ynoate

methyl 4-(trifluoromethyl)pent-4-en-2-ynoate (PubChem CID 166449226) has the molecular formula C7H5F3O2 and a molecular weight of 178.11 g/mol. Its IUPAC name is methyl 4-(trifluoromethyl)pent-4-en-2-ynoate.

Molecular Properties

Compound Namemethyl 4-(trifluoromethyl)pent-4-en-2-ynoate
PubChem CID166449226
Molecular FormulaC7H5F3O2
Molecular Weight178.11 g/mol
Exact Mass178.02
IUPAC Namemethyl 4-(trifluoromethyl)pent-4-en-2-ynoate
SMILESC=C(C#CC(=O)OC)C(F)(F)F
InChIInChI=1S/C7H5F3O2/c1-5(7(8,9)10)3-4-6(11)12-2/h1H2,2H3
InChIKeyNUSDXVYPSASJRB-UHFFFAOYSA-N
XLogP1.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.11
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 5,5-dimethyl-4-oxohex-2-ynoate
CID 12951414
methyl 4-hydroxypent-2-ynoate
CID 10396859
methyl 4-methoxyhex-4-en-2-ynoate
CID 76579433
lithium 3-methoxy-3-oxoprop-1-yne-1-thiolate
CID 134975937
1-O-methyl 4-O-pentyl but-2-ynedioate
CID 87458467
methyl 5,5-dimethylhex-2-ynoate
CID 64534957
methyl 4-ethyl-4-hydroxyhex-2-ynoate
CID 131861098
methyl 3-cyanoprop-2-ynoate
CID 18936148
methyl hydrogen carbonate;2,2,2-trifluoroacetic acid
CID 158638631
dimethyl nona-2,7-diynedioate
CID 11858703
2-(bromomethyl)-3,3,3-trifluoroprop-1-ene;methyl acetate
CID 75529888
methyl 4-[4-(4-methoxy-4-oxobut-2-ynoxy)but-2-ynoxy]but-2-ynoate
CID 10967834

Frequently Asked Questions

What is the IUPAC name of methyl 4-(trifluoromethyl)pent-4-en-2-ynoate?
The IUPAC name of methyl 4-(trifluoromethyl)pent-4-en-2-ynoate (CID 166449226) is methyl 4-(trifluoromethyl)pent-4-en-2-ynoate.
What is the SMILES notation for methyl 4-(trifluoromethyl)pent-4-en-2-ynoate?
The canonical SMILES for methyl 4-(trifluoromethyl)pent-4-en-2-ynoate is C=C(C#CC(=O)OC)C(F)(F)F.
What is the InChIKey of methyl 4-(trifluoromethyl)pent-4-en-2-ynoate?
The InChIKey is NUSDXVYPSASJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3O2/c1-5(7(8,9)10)3-4-6(11)12-2/h1H2,2H3.
What are the key properties of methyl 4-(trifluoromethyl)pent-4-en-2-ynoate?
methyl 4-(trifluoromethyl)pent-4-en-2-ynoate has a molecular weight of 178.11 g/mol, XLogP of 1.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(trifluoromethyl)pent-4-en-2-ynoate is sourced from PubChem (CID 166449226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).