4-(4-acetyl-3-methylphenyl)but-3-enoic acid

C13H14O3 — CID 170483854

IUPAC4-(4-acetyl-3-methylphenyl)but-3-enoic acid
SMILESCC(=O)c1ccc(C=CCC(=O)O)cc1C
InChIInChI=1S/C13H14O3/c1-9-8-11(4-3-5-13(15)16)6-7-12(9)10(2)14/h3-4,6-8H,5H2,1-2H3,(H,15,16)
InChIKeyJIQFGOPFAQVVLC-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.69
Rot. Bonds4

About 4-(4-acetyl-3-methylphenyl)but-3-enoic acid

4-(4-acetyl-3-methylphenyl)but-3-enoic acid (PubChem CID 170483854) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 4-(4-acetyl-3-methylphenyl)but-3-enoic acid.

Molecular Properties

Compound Name4-(4-acetyl-3-methylphenyl)but-3-enoic acid
PubChem CID170483854
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name4-(4-acetyl-3-methylphenyl)but-3-enoic acid
SMILESCC(=O)c1ccc(C=CCC(=O)O)cc1C
InChIInChI=1S/C13H14O3/c1-9-8-11(4-3-5-13(15)16)6-7-12(9)10(2)14/h3-4,6-8H,5H2,1-2H3,(H,15,16)
InChIKeyJIQFGOPFAQVVLC-UHFFFAOYSA-N
XLogP2.69
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(4-bromobut-1-enyl)-2-methylphenyl]ethanone
CID 170497744
4-(3-amino-4-methylphenyl)but-3-enoic acid
CID 170483298
4-(3-bromo-4-methylphenyl)but-3-enoic acid
CID 170484571
4-(3-methoxycarbonyl-4-methylphenyl)but-3-enoic acid
CID 170484083
(Z)-4-(4-methylphenyl)but-3-enoic acid
CID 94034249
2-methyl-4-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478599
(E)-4-(3,4-diethoxyphenyl)but-3-enoic acid
CID 102534267
4-[4-(hydroxymethyl)phenyl]but-3-enoic acid
CID 170483181
4-[4-(hydrazinecarbonyl)phenyl]but-3-enoic acid
CID 170483911
4-(3-methylsulfanylphenyl)but-3-enoic acid
CID 170483116
4-[7-(1-hydroxyethyl)naphthalen-2-yl]but-3-enoic acid
CID 123163515
5-(4-fluoro-3-methylphenyl)pent-4-enoic acid
CID 171372503

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetyl-3-methylphenyl)but-3-enoic acid?
The IUPAC name of 4-(4-acetyl-3-methylphenyl)but-3-enoic acid (CID 170483854) is 4-(4-acetyl-3-methylphenyl)but-3-enoic acid.
What is the SMILES notation for 4-(4-acetyl-3-methylphenyl)but-3-enoic acid?
The canonical SMILES for 4-(4-acetyl-3-methylphenyl)but-3-enoic acid is CC(=O)c1ccc(C=CCC(=O)O)cc1C.
What is the InChIKey of 4-(4-acetyl-3-methylphenyl)but-3-enoic acid?
The InChIKey is JIQFGOPFAQVVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-9-8-11(4-3-5-13(15)16)6-7-12(9)10(2)14/h3-4,6-8H,5H2,1-2H3,(H,15,16).
What are the key properties of 4-(4-acetyl-3-methylphenyl)but-3-enoic acid?
4-(4-acetyl-3-methylphenyl)but-3-enoic acid has a molecular weight of 218.25 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetyl-3-methylphenyl)but-3-enoic acid is sourced from PubChem (CID 170483854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).