methyl (Z)-2-ethyl-4-(pyridin-3-ylmethoxy)but-2-enoate

C13H17NO3 — CID 83214559

IUPACmethyl (Z)-2-ethyl-4-(pyridin-3-ylmethoxy)but-2-enoate
SMILESCC/C(=C/COCc1cccnc1)C(=O)OC
InChIInChI=1S/C13H17NO3/c1-3-12(13(15)16-2)6-8-17-10-11-5-4-7-14-9-11/h4-7,9H,3,8,10H2,1-2H3/b12-6-
InChIKeyWDEPMMMADLUNPG-SDQBBNPISA-N
MW235.28 g/mol
LogP2.11
Rot. Bonds6

About methyl (Z)-2-ethyl-4-(pyridin-3-ylmethoxy)but-2-enoate

methyl (Z)-2-ethyl-4-(pyridin-3-ylmethoxy)but-2-enoate (PubChem CID 83214559) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl (Z)-2-ethyl-4-(pyridin-3-ylmethoxy)but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-ethyl-4-(pyridin-3-ylmethoxy)but-2-enoate
PubChem CID83214559
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl (Z)-2-ethyl-4-(pyridin-3-ylmethoxy)but-2-enoate
SMILESCC/C(=C/COCc1cccnc1)C(=O)OC
InChIInChI=1S/C13H17NO3/c1-3-12(13(15)16-2)6-8-17-10-11-5-4-7-14-9-11/h4-7,9H,3,8,10H2,1-2H3/b12-6-
InChIKeyWDEPMMMADLUNPG-SDQBBNPISA-N
XLogP2.11
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-ethoxy-2-ethylbut-2-enoate
CID 77100412
3,3-dimethyl-1-(pyridin-3-ylmethoxy)butan-2-one
CID 129255792
propan-2-yl 2-(pyridin-3-ylmethoxy)acetate
CID 83214187
pyridin-3-ylmethyl 2-propylpentanoate
CID 10243172
methyl 2-oxo-2-(2-pyridin-3-ylethylamino)acetate
CID 112616794
pyridin-3-ylmethyl N-butylcarbamate
CID 14002804
pyridin-3-ylmethyl 2-ethylbutanoate
CID 78841882
(111C)methyl 3-pyridin-3-ylpropanoate
CID 11816043
2-methyl-1-(pyridin-3-ylmethoxy)butan-2-amine
CID 64572514
methyl 2-[[[dimethyl(pyridin-3-ylmethoxy)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxyacetate
CID 91700235
methyl 4-[(5-chloro-3-pyridinyl)oxy]-2-ethylbut-2-enoate
CID 77101807
pyridin-3-ylmethyl hexatetracontanoate
CID 102180878

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-ethyl-4-(pyridin-3-ylmethoxy)but-2-enoate?
The IUPAC name of methyl (Z)-2-ethyl-4-(pyridin-3-ylmethoxy)but-2-enoate (CID 83214559) is methyl (Z)-2-ethyl-4-(pyridin-3-ylmethoxy)but-2-enoate.
What is the SMILES notation for methyl (Z)-2-ethyl-4-(pyridin-3-ylmethoxy)but-2-enoate?
The canonical SMILES for methyl (Z)-2-ethyl-4-(pyridin-3-ylmethoxy)but-2-enoate is CC/C(=C/COCc1cccnc1)C(=O)OC.
What is the InChIKey of methyl (Z)-2-ethyl-4-(pyridin-3-ylmethoxy)but-2-enoate?
The InChIKey is WDEPMMMADLUNPG-SDQBBNPISA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-12(13(15)16-2)6-8-17-10-11-5-4-7-14-9-11/h4-7,9H,3,8,10H2,1-2H3/b12-6-.
What are the key properties of methyl (Z)-2-ethyl-4-(pyridin-3-ylmethoxy)but-2-enoate?
methyl (Z)-2-ethyl-4-(pyridin-3-ylmethoxy)but-2-enoate has a molecular weight of 235.28 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-ethyl-4-(pyridin-3-ylmethoxy)but-2-enoate is sourced from PubChem (CID 83214559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).