methyl (Z)-7,7,7-trifluoro-3-hydroxyhept-2-enoate

C8H11F3O3 — CID 134893910

IUPACmethyl (Z)-7,7,7-trifluoro-3-hydroxyhept-2-enoate
SMILESCOC(=O)/C=C(\O)CCCC(F)(F)F
InChIInChI=1S/C8H11F3O3/c1-14-7(13)5-6(12)3-2-4-8(9,10)11/h5,12H,2-4H2,1H3/b6-5-
InChIKeyHETGDIQXJHEFTR-WAYWQWQTSA-N
MW212.17 g/mol
LogP2.33
Rot. Bonds4

About methyl (Z)-7,7,7-trifluoro-3-hydroxyhept-2-enoate

methyl (Z)-7,7,7-trifluoro-3-hydroxyhept-2-enoate (PubChem CID 134893910) has the molecular formula C8H11F3O3 and a molecular weight of 212.17 g/mol. Its IUPAC name is methyl (Z)-7,7,7-trifluoro-3-hydroxyhept-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-7,7,7-trifluoro-3-hydroxyhept-2-enoate
PubChem CID134893910
Molecular FormulaC8H11F3O3
Molecular Weight212.17 g/mol
Exact Mass212.07
IUPAC Namemethyl (Z)-7,7,7-trifluoro-3-hydroxyhept-2-enoate
SMILESCOC(=O)/C=C(\O)CCCC(F)(F)F
InChIInChI=1S/C8H11F3O3/c1-14-7(13)5-6(12)3-2-4-8(9,10)11/h5,12H,2-4H2,1H3/b6-5-
InChIKeyHETGDIQXJHEFTR-WAYWQWQTSA-N
XLogP2.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.17
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7,7,7-trifluoro-3-hydroxyhept-2-enoate?
The IUPAC name of methyl (Z)-7,7,7-trifluoro-3-hydroxyhept-2-enoate (CID 134893910) is methyl (Z)-7,7,7-trifluoro-3-hydroxyhept-2-enoate.
What is the SMILES notation for methyl (Z)-7,7,7-trifluoro-3-hydroxyhept-2-enoate?
The canonical SMILES for methyl (Z)-7,7,7-trifluoro-3-hydroxyhept-2-enoate is COC(=O)/C=C(\O)CCCC(F)(F)F.
What is the InChIKey of methyl (Z)-7,7,7-trifluoro-3-hydroxyhept-2-enoate?
The InChIKey is HETGDIQXJHEFTR-WAYWQWQTSA-N. The full InChI is InChI=1S/C8H11F3O3/c1-14-7(13)5-6(12)3-2-4-8(9,10)11/h5,12H,2-4H2,1H3/b6-5-.
What are the key properties of methyl (Z)-7,7,7-trifluoro-3-hydroxyhept-2-enoate?
methyl (Z)-7,7,7-trifluoro-3-hydroxyhept-2-enoate has a molecular weight of 212.17 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7,7,7-trifluoro-3-hydroxyhept-2-enoate is sourced from PubChem (CID 134893910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).