ethyl (E)-5-(4-hydroxy-3-methyl-2-phenyloxet-2-yl)pent-2-enoate

C17H20O4 — CID 101194191

IUPACethyl (E)-5-(4-hydroxy-3-methyl-2-phenyloxet-2-yl)pent-2-enoate
SMILESCCOC(=O)/C=C/CCC1(c2ccccc2)OC(O)=C1C
InChIInChI=1S/C17H20O4/c1-3-20-15(18)11-7-8-12-17(13(2)16(19)21-17)14-9-5-4-6-10-14/h4-7,9-11,19H,3,8,12H2,1-2H3/b11-7+
InChIKeyBDFNADOVGIQINH-YRNVUSSQSA-N
MW288.34 g/mol
LogP3.60
Rot. Bonds6

About ethyl (E)-5-(4-hydroxy-3-methyl-2-phenyloxet-2-yl)pent-2-enoate

ethyl (E)-5-(4-hydroxy-3-methyl-2-phenyloxet-2-yl)pent-2-enoate (PubChem CID 101194191) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is ethyl (E)-5-(4-hydroxy-3-methyl-2-phenyloxet-2-yl)pent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5-(4-hydroxy-3-methyl-2-phenyloxet-2-yl)pent-2-enoate
PubChem CID101194191
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Nameethyl (E)-5-(4-hydroxy-3-methyl-2-phenyloxet-2-yl)pent-2-enoate
SMILESCCOC(=O)/C=C/CCC1(c2ccccc2)OC(O)=C1C
InChIInChI=1S/C17H20O4/c1-3-20-15(18)11-7-8-12-17(13(2)16(19)21-17)14-9-5-4-6-10-14/h4-7,9-11,19H,3,8,12H2,1-2H3/b11-7+
InChIKeyBDFNADOVGIQINH-YRNVUSSQSA-N
XLogP3.60
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-5-(2-oxo-1-pyridinyl)pent-2-enoate
CID 10104916
ethyl (E)-9-phenylnon-2-enoate
CID 10753852
ethyl (E)-5-[(4S,5S)-2-ethenyl-1,3-dimethyl-4,5-diphenylimidazolidin-2-yl]pent-2-enoate
CID 11338663
ethyl (E)-3-(2,2-diphenylcyclopropyl)prop-2-enoate
CID 14347536
ethyl (Z)-3-[(1R)-2,2-diphenylcyclopropyl]prop-2-enoate
CID 14347535
ethyl (E)-3-[(1R)-2,2-diphenylcyclopropyl]prop-2-enoate
CID 14347534
ethyl (E)-3-[(2R)-5-oxo-2,3,4-triphenylfuran-2-yl]prop-2-enoate
CID 154720830
ethyl (2E,4E)-7-phenylhepta-2,4-dienoate
CID 20628704
ethyl (2E,6Z)-8-phenylmethoxyocta-2,6-dienoate
CID 10084732
ethyl 3-(4-oxo-1-phenylcyclohexyl)prop-2-enoate
CID 54379708
[(E)-3-ethoxy-3-oxoprop-1-enyl]-triphenylphosphanium
CID 59950522
ethyl 4-triphenylsilylbut-2-enoate
CID 71362828

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-(4-hydroxy-3-methyl-2-phenyloxet-2-yl)pent-2-enoate?
The IUPAC name of ethyl (E)-5-(4-hydroxy-3-methyl-2-phenyloxet-2-yl)pent-2-enoate (CID 101194191) is ethyl (E)-5-(4-hydroxy-3-methyl-2-phenyloxet-2-yl)pent-2-enoate.
What is the SMILES notation for ethyl (E)-5-(4-hydroxy-3-methyl-2-phenyloxet-2-yl)pent-2-enoate?
The canonical SMILES for ethyl (E)-5-(4-hydroxy-3-methyl-2-phenyloxet-2-yl)pent-2-enoate is CCOC(=O)/C=C/CCC1(c2ccccc2)OC(O)=C1C.
What is the InChIKey of ethyl (E)-5-(4-hydroxy-3-methyl-2-phenyloxet-2-yl)pent-2-enoate?
The InChIKey is BDFNADOVGIQINH-YRNVUSSQSA-N. The full InChI is InChI=1S/C17H20O4/c1-3-20-15(18)11-7-8-12-17(13(2)16(19)21-17)14-9-5-4-6-10-14/h4-7,9-11,19H,3,8,12H2,1-2H3/b11-7+.
What are the key properties of ethyl (E)-5-(4-hydroxy-3-methyl-2-phenyloxet-2-yl)pent-2-enoate?
ethyl (E)-5-(4-hydroxy-3-methyl-2-phenyloxet-2-yl)pent-2-enoate has a molecular weight of 288.34 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-(4-hydroxy-3-methyl-2-phenyloxet-2-yl)pent-2-enoate is sourced from PubChem (CID 101194191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).