5-ethoxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxopent-3-enoic acid

C15H18O7 — CID 67781101

IUPAC5-ethoxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxopent-3-enoic acid
SMILESCCOC(=O)C=C(CC(=O)O)c1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C15H18O7/c1-4-22-14(18)8-10(7-13(16)17)9-5-11(20-2)15(19)12(6-9)21-3/h5-6,8,19H,4,7H2,1-3H3,(H,16,17)
InChIKeyFUFVWYWUBGJFMT-UHFFFAOYSA-N
MW310.30 g/mol
LogP1.83
Rot. Bonds7

About 5-ethoxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxopent-3-enoic acid

5-ethoxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxopent-3-enoic acid (PubChem CID 67781101) has the molecular formula C15H18O7 and a molecular weight of 310.30 g/mol. Its IUPAC name is 5-ethoxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxopent-3-enoic acid.

Molecular Properties

Compound Name5-ethoxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxopent-3-enoic acid
PubChem CID67781101
Molecular FormulaC15H18O7
Molecular Weight310.30 g/mol
Exact Mass310.11
IUPAC Name5-ethoxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxopent-3-enoic acid
SMILESCCOC(=O)C=C(CC(=O)O)c1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C15H18O7/c1-4-22-14(18)8-10(7-13(16)17)9-5-11(20-2)15(19)12(6-9)21-3/h5-6,8,19H,4,7H2,1-3H3,(H,16,17)
InChIKeyFUFVWYWUBGJFMT-UHFFFAOYSA-N
XLogP1.83
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-ethoxy-5-oxo-3-phenylpent-3-enoic acid
CID 70049412
ethyl (E)-3-(3-methoxy-4-phenylmethoxyphenyl)but-2-enoate
CID 23087678
ethyl (E)-3-methoxy-3-phenylprop-2-enoate
CID 68584261
4-hydroxy-3,5-dimethoxybenzoic acid;hydrochloride
CID 162316978
ethyl (E)-4-(5-acetyl-2-hydroxy-3-methoxyphenyl)but-2-enoate
CID 18951947
ethyl (E)-3-(2-hydroxyphenyl)-3-phenylprop-2-enoate
CID 132574496
ethyl 2-(3-fluoro-4-hydroxy-5-methoxyphenyl)-2-oxoacetate
CID 117356980
ethyl 3-(4-hydroxy-3,5-dimethoxyphenyl)-2-methylprop-2-enoate
CID 67318536
2-ethoxy-6-methoxy-4-methylphenol
CID 125485812
ethyl (E)-3-(3,4-dimethoxyanilino)but-2-enoate
CID 14383551
3-ethoxy-4-hydroxy-5-methoxybenzaldehyde
CID 58629750
ethyl 3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 85223132

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxopent-3-enoic acid?
The IUPAC name of 5-ethoxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxopent-3-enoic acid (CID 67781101) is 5-ethoxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxopent-3-enoic acid.
What is the SMILES notation for 5-ethoxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxopent-3-enoic acid?
The canonical SMILES for 5-ethoxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxopent-3-enoic acid is CCOC(=O)C=C(CC(=O)O)c1cc(OC)c(O)c(OC)c1.
What is the InChIKey of 5-ethoxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxopent-3-enoic acid?
The InChIKey is FUFVWYWUBGJFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O7/c1-4-22-14(18)8-10(7-13(16)17)9-5-11(20-2)15(19)12(6-9)21-3/h5-6,8,19H,4,7H2,1-3H3,(H,16,17).
What are the key properties of 5-ethoxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxopent-3-enoic acid?
5-ethoxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxopent-3-enoic acid has a molecular weight of 310.30 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxopent-3-enoic acid is sourced from PubChem (CID 67781101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).