ethyl (E)-3-methoxy-3-phenylprop-2-enoate

C12H14O3 — CID 68584261

IUPACethyl (E)-3-methoxy-3-phenylprop-2-enoate
SMILESCCOC(=O)/C=C(/OC)c1ccccc1
InChIInChI=1S/C12H14O3/c1-3-15-12(13)9-11(14-2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/b11-9+
InChIKeyROFWCAULVGPCLM-PKNBQFBNSA-N
MW206.24 g/mol
LogP2.24
Rot. Bonds4

About ethyl (E)-3-methoxy-3-phenylprop-2-enoate

ethyl (E)-3-methoxy-3-phenylprop-2-enoate (PubChem CID 68584261) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is ethyl (E)-3-methoxy-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-methoxy-3-phenylprop-2-enoate
PubChem CID68584261
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Nameethyl (E)-3-methoxy-3-phenylprop-2-enoate
SMILESCCOC(=O)/C=C(/OC)c1ccccc1
InChIInChI=1S/C12H14O3/c1-3-15-12(13)9-11(14-2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/b11-9+
InChIKeyROFWCAULVGPCLM-PKNBQFBNSA-N
XLogP2.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-3-(3-fluorophenyl)-3-methoxyprop-2-enoate
CID 122235883
5-ethoxy-5-oxo-3-phenylpent-3-enoic acid
CID 70049412
ethyl 3-(methylamino)-3-phenylprop-2-enoate
CID 58005139
ethyl (Z)-3-[di(propan-2-yl)carbamoyloxy]-3-phenylprop-2-enoate
CID 138972952
ethyl (E)-3-anilino-3-ethoxyprop-2-enoate
CID 134965234
ethyl 3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 85223132
ethyl (Z)-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 10967969
ethyl (Z)-3-amino-3-(2-benzoylhydrazinyl)prop-2-enoate
CID 20849886
ethyl (E)-3-phenyl-3-[[(1R)-1-phenylethyl]amino]prop-2-enoate
CID 15456276
diethyl (Z)-2-benzoylbut-2-enedioate
CID 12750314
ethyl (E)-3-(benzylamino)-3-phenylprop-2-enoate
CID 101404500
ethyl (E)-3-(2-hydroxyphenyl)-3-phenylprop-2-enoate
CID 132574496

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-methoxy-3-phenylprop-2-enoate?
The IUPAC name of ethyl (E)-3-methoxy-3-phenylprop-2-enoate (CID 68584261) is ethyl (E)-3-methoxy-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-methoxy-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-methoxy-3-phenylprop-2-enoate is CCOC(=O)/C=C(/OC)c1ccccc1.
What is the InChIKey of ethyl (E)-3-methoxy-3-phenylprop-2-enoate?
The InChIKey is ROFWCAULVGPCLM-PKNBQFBNSA-N. The full InChI is InChI=1S/C12H14O3/c1-3-15-12(13)9-11(14-2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/b11-9+.
What are the key properties of ethyl (E)-3-methoxy-3-phenylprop-2-enoate?
ethyl (E)-3-methoxy-3-phenylprop-2-enoate has a molecular weight of 206.24 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-methoxy-3-phenylprop-2-enoate is sourced from PubChem (CID 68584261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).