3-[2-(4-ethoxy-4-oxobut-1-ynyl)phenyl]propanoic acid

C15H16O4 — CID 170471800

IUPAC3-[2-(4-ethoxy-4-oxobut-1-ynyl)phenyl]propanoic acid
SMILESCCOC(=O)CC#Cc1ccccc1CCC(=O)O
InChIInChI=1S/C15H16O4/c1-2-19-15(18)9-5-8-12-6-3-4-7-13(12)10-11-14(16)17/h3-4,6-7H,2,9-11H2,1H3,(H,16,17)
InChIKeyACYBJJLZJKMHID-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.01
Rot. Bonds5

About 3-[2-(4-ethoxy-4-oxobut-1-ynyl)phenyl]propanoic acid

3-[2-(4-ethoxy-4-oxobut-1-ynyl)phenyl]propanoic acid (PubChem CID 170471800) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-[2-(4-ethoxy-4-oxobut-1-ynyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-ethoxy-4-oxobut-1-ynyl)phenyl]propanoic acid
PubChem CID170471800
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name3-[2-(4-ethoxy-4-oxobut-1-ynyl)phenyl]propanoic acid
SMILESCCOC(=O)CC#Cc1ccccc1CCC(=O)O
InChIInChI=1S/C15H16O4/c1-2-19-15(18)9-5-8-12-6-3-4-7-13(12)10-11-14(16)17/h3-4,6-7H,2,9-11H2,1H3,(H,16,17)
InChIKeyACYBJJLZJKMHID-UHFFFAOYSA-N
XLogP2.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2-phenylphenyl)but-3-ynoate
CID 170472035
ethyl 4-(2-fluorophenyl)but-3-ynoate
CID 170470652
ethyl 4-[3-(hydroxymethyl)-2-methylphenyl]but-3-ynoate
CID 170471182
3-(2-dodec-1-ynylphenyl)propanoic acid
CID 151187733
ethyl 4-(2-anilinophenyl)but-3-ynoate
CID 170472213
ethyl 4-(2-fluoro-3-hydroxyphenyl)but-3-ynoate
CID 170470846
ethyl 4-(2-amino-3-pyridinyl)but-3-ynoate
CID 170470682
ethyl 4-(4-phenoxyphenyl)but-3-ynoate
CID 170472205
methyl 4-[2-(bromomethyl)phenyl]but-3-ynoate
CID 170470514
2-(4-ethoxy-4-oxobut-1-ynyl)-4-methylbenzoic acid
CID 170471544
ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]but-3-ynoate
CID 134943764
ethyl 4-[2-[(2-hydroxyiminoacetyl)amino]phenyl]but-3-ynoate
CID 170472134

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethoxy-4-oxobut-1-ynyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-(4-ethoxy-4-oxobut-1-ynyl)phenyl]propanoic acid (CID 170471800) is 3-[2-(4-ethoxy-4-oxobut-1-ynyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-(4-ethoxy-4-oxobut-1-ynyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-(4-ethoxy-4-oxobut-1-ynyl)phenyl]propanoic acid is CCOC(=O)CC#Cc1ccccc1CCC(=O)O.
What is the InChIKey of 3-[2-(4-ethoxy-4-oxobut-1-ynyl)phenyl]propanoic acid?
The InChIKey is ACYBJJLZJKMHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-2-19-15(18)9-5-8-12-6-3-4-7-13(12)10-11-14(16)17/h3-4,6-7H,2,9-11H2,1H3,(H,16,17).
What are the key properties of 3-[2-(4-ethoxy-4-oxobut-1-ynyl)phenyl]propanoic acid?
3-[2-(4-ethoxy-4-oxobut-1-ynyl)phenyl]propanoic acid has a molecular weight of 260.29 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethoxy-4-oxobut-1-ynyl)phenyl]propanoic acid is sourced from PubChem (CID 170471800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).