[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 3,3-dimethylbutanoate

C20H23F3O5 — CID 44561813

IUPAC[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)OCC1(CO)C/C(=C/c2cccc(C(F)(F)F)c2)C(=O)O1
InChIInChI=1S/C20H23F3O5/c1-18(2,3)10-16(25)27-12-19(11-24)9-14(17(26)28-19)7-13-5-4-6-15(8-13)20(21,22)23/h4-8,24H,9-12H2,1-3H3/b14-7-
InChIKeySSQSVBGDCJBGSU-AUWJEWJLSA-N
MW400.39 g/mol
LogP3.75
Rot. Bonds5

About [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 3,3-dimethylbutanoate

[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 3,3-dimethylbutanoate (PubChem CID 44561813) has the molecular formula C20H23F3O5 and a molecular weight of 400.39 g/mol. Its IUPAC name is [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 3,3-dimethylbutanoate
PubChem CID44561813
Molecular FormulaC20H23F3O5
Molecular Weight400.39 g/mol
Exact Mass400.15
IUPAC Name[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)OCC1(CO)C/C(=C/c2cccc(C(F)(F)F)c2)C(=O)O1
InChIInChI=1S/C20H23F3O5/c1-18(2,3)10-16(25)27-12-19(11-24)9-14(17(26)28-19)7-13-5-4-6-15(8-13)20(21,22)23/h4-8,24H,9-12H2,1-3H3/b14-7-
InChIKeySSQSVBGDCJBGSU-AUWJEWJLSA-N
XLogP3.75
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 3,3-dimethylbutanoate?
The IUPAC name of [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 3,3-dimethylbutanoate (CID 44561813) is [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 3,3-dimethylbutanoate.
What is the SMILES notation for [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 3,3-dimethylbutanoate?
The canonical SMILES for [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 3,3-dimethylbutanoate is CC(C)(C)CC(=O)OCC1(CO)C/C(=C/c2cccc(C(F)(F)F)c2)C(=O)O1.
What is the InChIKey of [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 3,3-dimethylbutanoate?
The InChIKey is SSQSVBGDCJBGSU-AUWJEWJLSA-N. The full InChI is InChI=1S/C20H23F3O5/c1-18(2,3)10-16(25)27-12-19(11-24)9-14(17(26)28-19)7-13-5-4-6-15(8-13)20(21,22)23/h4-8,24H,9-12H2,1-3H3/b14-7-.
What are the key properties of [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 3,3-dimethylbutanoate?
[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 3,3-dimethylbutanoate has a molecular weight of 400.39 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 3,3-dimethylbutanoate is sourced from PubChem (CID 44561813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).