ethyl (Z)-2-(2,6-dimethoxyphenyl)-4-ethoxy-3-hydroxybut-2-enoate

C16H22O6 — CID 162416205

IUPACethyl (Z)-2-(2,6-dimethoxyphenyl)-4-ethoxy-3-hydroxybut-2-enoate
SMILESCCOC/C(O)=C(/C(=O)OCC)c1c(OC)cccc1OC
InChIInChI=1S/C16H22O6/c1-5-21-10-11(17)14(16(18)22-6-2)15-12(19-3)8-7-9-13(15)20-4/h7-9,17H,5-6,10H2,1-4H3/b14-11-
InChIKeyAFUAGMUIUJVWPX-KAMYIIQDSA-N
MW310.35 g/mol
LogP2.57
Rot. Bonds8

About ethyl (Z)-2-(2,6-dimethoxyphenyl)-4-ethoxy-3-hydroxybut-2-enoate

ethyl (Z)-2-(2,6-dimethoxyphenyl)-4-ethoxy-3-hydroxybut-2-enoate (PubChem CID 162416205) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is ethyl (Z)-2-(2,6-dimethoxyphenyl)-4-ethoxy-3-hydroxybut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-(2,6-dimethoxyphenyl)-4-ethoxy-3-hydroxybut-2-enoate
PubChem CID162416205
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Nameethyl (Z)-2-(2,6-dimethoxyphenyl)-4-ethoxy-3-hydroxybut-2-enoate
SMILESCCOC/C(O)=C(/C(=O)OCC)c1c(OC)cccc1OC
InChIInChI=1S/C16H22O6/c1-5-21-10-11(17)14(16(18)22-6-2)15-12(19-3)8-7-9-13(15)20-4/h7-9,17H,5-6,10H2,1-4H3/b14-11-
InChIKeyAFUAGMUIUJVWPX-KAMYIIQDSA-N
XLogP2.57
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-(2,6-dimethoxyphenyl)-2-oxoacetate
CID 22560922
ethyl 2-[2-(fluoromethyl)-6-methoxyphenyl]-2-oxoacetate
CID 117352678
ethyl 3-hydroxy-2-phenylbut-2-enoate
CID 138115443
ethyl 4-(2,3-dimethoxyphenyl)-2-methylbuta-2,3-dienoate
CID 102073822
ethyl (Z)-3-hydroxy-2,4-diphenylbut-2-enoate
CID 134119528
2-(3-ethoxy-3-oxoprop-1-enyl)-6-methoxybenzoic acid
CID 169480788
ethyl 2-(benzoyloxymethyl)-6-methoxybenzoate
CID 46735271
ethyl (2E)-2-hydroxyimino-2-(2-methoxyphenyl)acetate
CID 15075008
ethyl 2,3-diphenylbut-2-enoate
CID 175493323
ethyl 3,3-dichloro-2-phenylprop-2-enoate
CID 121217995
ethyl 2-(3,6-dimethoxy-2-methylphenyl)-2-oxoacetate
CID 117383449
2-ethoxyethyl 2-amino-6-methoxybenzoate
CID 81414860

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-(2,6-dimethoxyphenyl)-4-ethoxy-3-hydroxybut-2-enoate?
The IUPAC name of ethyl (Z)-2-(2,6-dimethoxyphenyl)-4-ethoxy-3-hydroxybut-2-enoate (CID 162416205) is ethyl (Z)-2-(2,6-dimethoxyphenyl)-4-ethoxy-3-hydroxybut-2-enoate.
What is the SMILES notation for ethyl (Z)-2-(2,6-dimethoxyphenyl)-4-ethoxy-3-hydroxybut-2-enoate?
The canonical SMILES for ethyl (Z)-2-(2,6-dimethoxyphenyl)-4-ethoxy-3-hydroxybut-2-enoate is CCOC/C(O)=C(/C(=O)OCC)c1c(OC)cccc1OC.
What is the InChIKey of ethyl (Z)-2-(2,6-dimethoxyphenyl)-4-ethoxy-3-hydroxybut-2-enoate?
The InChIKey is AFUAGMUIUJVWPX-KAMYIIQDSA-N. The full InChI is InChI=1S/C16H22O6/c1-5-21-10-11(17)14(16(18)22-6-2)15-12(19-3)8-7-9-13(15)20-4/h7-9,17H,5-6,10H2,1-4H3/b14-11-.
What are the key properties of ethyl (Z)-2-(2,6-dimethoxyphenyl)-4-ethoxy-3-hydroxybut-2-enoate?
ethyl (Z)-2-(2,6-dimethoxyphenyl)-4-ethoxy-3-hydroxybut-2-enoate has a molecular weight of 310.35 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-(2,6-dimethoxyphenyl)-4-ethoxy-3-hydroxybut-2-enoate is sourced from PubChem (CID 162416205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).