ethyl (E)-5,5,5-trifluoro-2-iodo-3-methylpent-2-enoate

C8H10F3IO2 — CID 172820784

IUPACethyl (E)-5,5,5-trifluoro-2-iodo-3-methylpent-2-enoate
SMILESCCOC(=O)/C(I)=C(/C)CC(F)(F)F
InChIInChI=1S/C8H10F3IO2/c1-3-14-7(13)6(12)5(2)4-8(9,10)11/h3-4H2,1-2H3/b6-5+
InChIKeyUERIFOFTJVGNMY-AATRIKPKSA-N
MW322.06 g/mol
LogP3.21
Rot. Bonds3

About ethyl (E)-5,5,5-trifluoro-2-iodo-3-methylpent-2-enoate

ethyl (E)-5,5,5-trifluoro-2-iodo-3-methylpent-2-enoate (PubChem CID 172820784) has the molecular formula C8H10F3IO2 and a molecular weight of 322.06 g/mol. Its IUPAC name is ethyl (E)-5,5,5-trifluoro-2-iodo-3-methylpent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5,5,5-trifluoro-2-iodo-3-methylpent-2-enoate
PubChem CID172820784
Molecular FormulaC8H10F3IO2
Molecular Weight322.06 g/mol
Exact Mass321.97
IUPAC Nameethyl (E)-5,5,5-trifluoro-2-iodo-3-methylpent-2-enoate
SMILESCCOC(=O)/C(I)=C(/C)CC(F)(F)F
InChIInChI=1S/C8H10F3IO2/c1-3-14-7(13)6(12)5(2)4-8(9,10)11/h3-4H2,1-2H3/b6-5+
InChIKeyUERIFOFTJVGNMY-AATRIKPKSA-N
XLogP3.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.06
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate
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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5,5,5-trifluoro-2-iodo-3-methylpent-2-enoate?
The IUPAC name of ethyl (E)-5,5,5-trifluoro-2-iodo-3-methylpent-2-enoate (CID 172820784) is ethyl (E)-5,5,5-trifluoro-2-iodo-3-methylpent-2-enoate.
What is the SMILES notation for ethyl (E)-5,5,5-trifluoro-2-iodo-3-methylpent-2-enoate?
The canonical SMILES for ethyl (E)-5,5,5-trifluoro-2-iodo-3-methylpent-2-enoate is CCOC(=O)/C(I)=C(/C)CC(F)(F)F.
What is the InChIKey of ethyl (E)-5,5,5-trifluoro-2-iodo-3-methylpent-2-enoate?
The InChIKey is UERIFOFTJVGNMY-AATRIKPKSA-N. The full InChI is InChI=1S/C8H10F3IO2/c1-3-14-7(13)6(12)5(2)4-8(9,10)11/h3-4H2,1-2H3/b6-5+.
What are the key properties of ethyl (E)-5,5,5-trifluoro-2-iodo-3-methylpent-2-enoate?
ethyl (E)-5,5,5-trifluoro-2-iodo-3-methylpent-2-enoate has a molecular weight of 322.06 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5,5,5-trifluoro-2-iodo-3-methylpent-2-enoate is sourced from PubChem (CID 172820784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).