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

C15H18O4 — CID 170796668

IUPAC3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]propanoic acid
SMILESCCOC(=O)CC=Cc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C15H18O4/c1-2-19-15(18)5-3-4-12-6-8-13(9-7-12)10-11-14(16)17/h3-4,6-9H,2,5,10-11H2,1H3,(H,16,17)
InChIKeySXPORRLQMDSPQZ-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.67
Rot. Bonds7

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

3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]propanoic acid (PubChem CID 170796668) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]propanoic acid
PubChem CID170796668
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]propanoic acid
SMILESCCOC(=O)CC=Cc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C15H18O4/c1-2-19-15(18)5-3-4-12-6-8-13(9-7-12)10-11-14(16)17/h3-4,6-9H,2,5,10-11H2,1H3,(H,16,17)
InChIKeySXPORRLQMDSPQZ-UHFFFAOYSA-N
XLogP2.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[4-(2-aminoethyl)phenyl]but-3-enoate
CID 170796162
ethyl 4-(4-ethylphenyl)but-3-enoate
CID 170795670
(E)-3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]prop-2-enoic acid
CID 170796667
ethyl 4-(4-sulfanylphenyl)but-3-enoate
CID 170795544
3-[4-[(E)-non-1-enyl]phenyl]propanoic acid
CID 67913718
ethyl 4-(4-anilinophenyl)but-3-enoate
CID 170797083
3-[4-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)phenyl]propanoic acid
CID 54391840
3-[4-(4-hydroxybut-1-enyl)phenyl]propanoic acid
CID 170477084
ethyl 4-(4-acetamidophenyl)but-3-enoate
CID 170796600
ethyl 3-[4-(5-phenoxypent-1-enyl)phenyl]propanoate
CID 69074158
(E)-4-(4-butylphenyl)but-3-enoic acid
CID 95442446
3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]propanoic acid
CID 169482235

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]propanoic acid (CID 170796668) is 3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]propanoic acid is CCOC(=O)CC=Cc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]propanoic acid?
The InChIKey is SXPORRLQMDSPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-2-19-15(18)5-3-4-12-6-8-13(9-7-12)10-11-14(16)17/h3-4,6-9H,2,5,10-11H2,1H3,(H,16,17).
What are the key properties of 3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]propanoic acid?
3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]propanoic acid has a molecular weight of 262.31 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]propanoic acid is sourced from PubChem (CID 170796668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).