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

C19H21F3O5 — CID 44561619

IUPAC[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1(CO)C/C(=C/c2cccc(C(F)(F)F)c2)C(=O)O1
InChIInChI=1S/C19H21F3O5/c1-17(2,3)16(25)26-11-18(10-23)9-13(15(24)27-18)7-12-5-4-6-14(8-12)19(20,21)22/h4-8,23H,9-11H2,1-3H3/b13-7-
InChIKeyMRIHOUDOOGJIRL-QPEQYQDCSA-N
MW386.37 g/mol
LogP3.36
Rot. Bonds4

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

[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 44561619) has the molecular formula C19H21F3O5 and a molecular weight of 386.37 g/mol. Its IUPAC name is [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID44561619
Molecular FormulaC19H21F3O5
Molecular Weight386.37 g/mol
Exact Mass386.13
IUPAC Name[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1(CO)C/C(=C/c2cccc(C(F)(F)F)c2)C(=O)O1
InChIInChI=1S/C19H21F3O5/c1-17(2,3)16(25)26-11-18(10-23)9-13(15(24)27-18)7-12-5-4-6-14(8-12)19(20,21)22/h4-8,23H,9-11H2,1-3H3/b13-7-
InChIKeyMRIHOUDOOGJIRL-QPEQYQDCSA-N
XLogP3.36
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 53.36
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 2,2-dimethylpropanoate?
The IUPAC name of [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate (CID 44561619) is [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=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 2,2-dimethylpropanoate?
The InChIKey is MRIHOUDOOGJIRL-QPEQYQDCSA-N. The full InChI is InChI=1S/C19H21F3O5/c1-17(2,3)16(25)26-11-18(10-23)9-13(15(24)27-18)7-12-5-4-6-14(8-12)19(20,21)22/h4-8,23H,9-11H2,1-3H3/b13-7-.
What are the key properties of [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate?
[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 386.37 g/mol, XLogP of 3.36, 4 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 2,2-dimethylpropanoate is sourced from PubChem (CID 44561619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).