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

C18H21ClO5 — CID 25052849

IUPAC[(4E)-4-[(4-chlorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1(CO)C/C(=C\c2ccc(Cl)cc2)C(=O)O1
InChIInChI=1S/C18H21ClO5/c1-17(2,3)16(22)23-11-18(10-20)9-13(15(21)24-18)8-12-4-6-14(19)7-5-12/h4-8,20H,9-11H2,1-3H3/b13-8+
InChIKeyNMMBOAVVJDOKHT-MDWZMJQESA-N
MW352.81 g/mol
LogP2.99
Rot. Bonds4

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

[(4E)-4-[(4-chlorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 25052849) has the molecular formula C18H21ClO5 and a molecular weight of 352.81 g/mol. Its IUPAC name is [(4E)-4-[(4-chlorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4E)-4-[(4-chlorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID25052849
Molecular FormulaC18H21ClO5
Molecular Weight352.81 g/mol
Exact Mass352.11
IUPAC Name[(4E)-4-[(4-chlorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1(CO)C/C(=C\c2ccc(Cl)cc2)C(=O)O1
InChIInChI=1S/C18H21ClO5/c1-17(2,3)16(22)23-11-18(10-20)9-13(15(21)24-18)8-12-4-6-14(19)7-5-12/h4-8,20H,9-11H2,1-3H3/b13-8+
InChIKeyNMMBOAVVJDOKHT-MDWZMJQESA-N
XLogP2.99
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.81
LogP ≤ 52.99
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 2,2-dimethylpropanoate?
The IUPAC name of [(4E)-4-[(4-chlorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate (CID 25052849) is [(4E)-4-[(4-chlorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(4E)-4-[(4-chlorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(4E)-4-[(4-chlorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)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 2,2-dimethylpropanoate?
The InChIKey is NMMBOAVVJDOKHT-MDWZMJQESA-N. The full InChI is InChI=1S/C18H21ClO5/c1-17(2,3)16(22)23-11-18(10-20)9-13(15(21)24-18)8-12-4-6-14(19)7-5-12/h4-8,20H,9-11H2,1-3H3/b13-8+.
What are the key properties of [(4E)-4-[(4-chlorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate?
[(4E)-4-[(4-chlorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 352.81 g/mol, XLogP of 2.99, 4 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 2,2-dimethylpropanoate is sourced from PubChem (CID 25052849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).