3-[3-[(E)-2-carboxyethenyl]-4-ethoxycarbonylphenyl]propanoic acid

C15H16O6 — CID 134642391

IUPAC3-[3-[(E)-2-carboxyethenyl]-4-ethoxycarbonylphenyl]propanoic acid
SMILESCCOC(=O)c1ccc(CCC(=O)O)cc1/C=C/C(=O)O
InChIInChI=1S/C15H16O6/c1-2-21-15(20)12-6-3-10(4-7-13(16)17)9-11(12)5-8-14(18)19/h3,5-6,8-9H,2,4,7H2,1H3,(H,16,17)(H,18,19)/b8-5+
InChIKeyYFYZMJMJQMFLQY-VMPITWQZSA-N
MW292.29 g/mol
LogP1.98
Rot. Bonds7

About 3-[3-[(E)-2-carboxyethenyl]-4-ethoxycarbonylphenyl]propanoic acid

3-[3-[(E)-2-carboxyethenyl]-4-ethoxycarbonylphenyl]propanoic acid (PubChem CID 134642391) has the molecular formula C15H16O6 and a molecular weight of 292.29 g/mol. Its IUPAC name is 3-[3-[(E)-2-carboxyethenyl]-4-ethoxycarbonylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(E)-2-carboxyethenyl]-4-ethoxycarbonylphenyl]propanoic acid
PubChem CID134642391
Molecular FormulaC15H16O6
Molecular Weight292.29 g/mol
Exact Mass292.09
IUPAC Name3-[3-[(E)-2-carboxyethenyl]-4-ethoxycarbonylphenyl]propanoic acid
SMILESCCOC(=O)c1ccc(CCC(=O)O)cc1/C=C/C(=O)O
InChIInChI=1S/C15H16O6/c1-2-21-15(20)12-6-3-10(4-7-13(16)17)9-11(12)5-8-14(18)19/h3,5-6,8-9H,2,4,7H2,1H3,(H,16,17)(H,18,19)/b8-5+
InChIKeyYFYZMJMJQMFLQY-VMPITWQZSA-N
XLogP1.98
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(E)-2-carboxyethenyl]-4-methylphenyl]propanoic acid
CID 134628608
3-(3-amino-4-ethoxycarbonylphenyl)propanoic acid
CID 134645166
3-(3-ethoxycarbonyl-4-methylphenyl)propanoic acid
CID 134633483
(E)-3-[2-bromo-5-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid
CID 118994479
3-(4-bromo-3-ethoxycarbonylphenyl)propanoic acid
CID 134631967
3-(4-ethoxycarbonyl-3-nitrophenyl)propanoic acid
CID 134641016
(E)-3-[5-(3-methoxy-3-oxopropyl)-2-methylphenyl]prop-2-enoic acid
CID 134628684
3-(2,5-diethylphenyl)prop-2-enoic acid
CID 73455983
3-(4-ethoxy-3-formylphenyl)propanoic acid
CID 138986606
(E)-3-[2-bromo-5-(3-methoxy-3-oxopropyl)phenyl]prop-2-enoic acid
CID 119015591
ethyl 2-formyl-5-(3-methoxy-3-oxopropyl)benzoate
CID 134642024
(E)-3-[3-ethoxycarbonyl-2-(2-oxopropyl)phenyl]prop-2-enoic acid
CID 134640761

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-2-carboxyethenyl]-4-ethoxycarbonylphenyl]propanoic acid?
The IUPAC name of 3-[3-[(E)-2-carboxyethenyl]-4-ethoxycarbonylphenyl]propanoic acid (CID 134642391) is 3-[3-[(E)-2-carboxyethenyl]-4-ethoxycarbonylphenyl]propanoic acid.
What is the SMILES notation for 3-[3-[(E)-2-carboxyethenyl]-4-ethoxycarbonylphenyl]propanoic acid?
The canonical SMILES for 3-[3-[(E)-2-carboxyethenyl]-4-ethoxycarbonylphenyl]propanoic acid is CCOC(=O)c1ccc(CCC(=O)O)cc1/C=C/C(=O)O.
What is the InChIKey of 3-[3-[(E)-2-carboxyethenyl]-4-ethoxycarbonylphenyl]propanoic acid?
The InChIKey is YFYZMJMJQMFLQY-VMPITWQZSA-N. The full InChI is InChI=1S/C15H16O6/c1-2-21-15(20)12-6-3-10(4-7-13(16)17)9-11(12)5-8-14(18)19/h3,5-6,8-9H,2,4,7H2,1H3,(H,16,17)(H,18,19)/b8-5+.
What are the key properties of 3-[3-[(E)-2-carboxyethenyl]-4-ethoxycarbonylphenyl]propanoic acid?
3-[3-[(E)-2-carboxyethenyl]-4-ethoxycarbonylphenyl]propanoic acid has a molecular weight of 292.29 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(E)-2-carboxyethenyl]-4-ethoxycarbonylphenyl]propanoic acid is sourced from PubChem (CID 134642391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).