[(4E)-4-[(4-chlorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-ethylhexanoate

C21H27ClO5 — CID 25053589

IUPAC[(4E)-4-[(4-chlorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCC1(CO)C/C(=C\c2ccc(Cl)cc2)C(=O)O1
InChIInChI=1S/C21H27ClO5/c1-3-5-6-16(4-2)19(24)26-14-21(13-23)12-17(20(25)27-21)11-15-7-9-18(22)10-8-15/h7-11,16,23H,3-6,12-14H2,1-2H3/b17-11+
InChIKeyJEDIOERZFNMBAO-GZTJUZNOSA-N
MW394.90 g/mol
LogP4.16
Rot. Bonds9

About [(4E)-4-[(4-chlorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-ethylhexanoate

[(4E)-4-[(4-chlorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-ethylhexanoate (PubChem CID 25053589) has the molecular formula C21H27ClO5 and a molecular weight of 394.90 g/mol. Its IUPAC name is [(4E)-4-[(4-chlorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-ethylhexanoate.

Molecular Properties

Compound Name[(4E)-4-[(4-chlorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-ethylhexanoate
PubChem CID25053589
Molecular FormulaC21H27ClO5
Molecular Weight394.90 g/mol
Exact Mass394.15
IUPAC Name[(4E)-4-[(4-chlorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCC1(CO)C/C(=C\c2ccc(Cl)cc2)C(=O)O1
InChIInChI=1S/C21H27ClO5/c1-3-5-6-16(4-2)19(24)26-14-21(13-23)12-17(20(25)27-21)11-15-7-9-18(22)10-8-15/h7-11,16,23H,3-6,12-14H2,1-2H3/b17-11+
InChIKeyJEDIOERZFNMBAO-GZTJUZNOSA-N
XLogP4.16
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 54.16
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 [(4E)-4-[(4-chlorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-ethylhexanoate?
The IUPAC name of [(4E)-4-[(4-chlorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-ethylhexanoate (CID 25053589) is [(4E)-4-[(4-chlorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-ethylhexanoate.
What is the SMILES notation for [(4E)-4-[(4-chlorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-ethylhexanoate?
The canonical SMILES for [(4E)-4-[(4-chlorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-ethylhexanoate is CCCCC(CC)C(=O)OCC1(CO)C/C(=C\c2ccc(Cl)cc2)C(=O)O1.
What is the InChIKey of [(4E)-4-[(4-chlorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-ethylhexanoate?
The InChIKey is JEDIOERZFNMBAO-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H27ClO5/c1-3-5-6-16(4-2)19(24)26-14-21(13-23)12-17(20(25)27-21)11-15-7-9-18(22)10-8-15/h7-11,16,23H,3-6,12-14H2,1-2H3/b17-11+.
What are the key properties of [(4E)-4-[(4-chlorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-ethylhexanoate?
[(4E)-4-[(4-chlorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-ethylhexanoate has a molecular weight of 394.90 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-4-[(4-chlorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-ethylhexanoate is sourced from PubChem (CID 25053589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).