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

C11H12O2 — CID 94034249

IUPAC(Z)-4-(4-methylphenyl)but-3-enoic acid
SMILESCc1ccc(/C=C\CC(=O)O)cc1
InChIInChI=1S/C11H12O2/c1-9-5-7-10(8-6-9)3-2-4-11(12)13/h2-3,5-8H,4H2,1H3,(H,12,13)/b3-2-
InChIKeyPTWYCWPHQZDKMI-IHWYPQMZSA-N
MW176.21 g/mol
LogP2.48
Rot. Bonds3

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

(Z)-4-(4-methylphenyl)but-3-enoic acid (PubChem CID 94034249) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is (Z)-4-(4-methylphenyl)but-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-(4-methylphenyl)but-3-enoic acid
PubChem CID94034249
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name(Z)-4-(4-methylphenyl)but-3-enoic acid
SMILESCc1ccc(/C=C\CC(=O)O)cc1
InChIInChI=1S/C11H12O2/c1-9-5-7-10(8-6-9)3-2-4-11(12)13/h2-3,5-8H,4H2,1H3,(H,12,13)/b3-2-
InChIKeyPTWYCWPHQZDKMI-IHWYPQMZSA-N
XLogP2.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-[4-(hydroxymethyl)phenyl]but-3-enoic acid
CID 170483181
4-(3-bromo-4-methylphenyl)but-3-enoic acid
CID 170484571
4-(3-amino-4-methylphenyl)but-3-enoic acid
CID 170483298
(E)-4-(4-butylphenyl)but-3-enoic acid
CID 95442446
2-(3-carboxyprop-1-enyl)-5-methylbenzoic acid
CID 170483830
4-(4-acetyl-3-methylphenyl)but-3-enoic acid
CID 170483854
4-[4-(hydrazinecarbonyl)phenyl]but-3-enoic acid
CID 170483911
methyl (E,2E)-2-ethylidene-5-(4-methylphenyl)pent-4-enoate
CID 11665797
1-[(E)-4-(4-methylphenyl)but-3-enoyl]piperidine-4-carboxylic acid
CID 75483359
4-(2-hydroxy-5-methylphenyl)but-3-enoic acid
CID 170483189
(E)-5-(4-methylphenyl)sulfonylpent-3-enoic acid
CID 115047345
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(4-methylphenyl)but-3-enoic acid?
The IUPAC name of (Z)-4-(4-methylphenyl)but-3-enoic acid (CID 94034249) is (Z)-4-(4-methylphenyl)but-3-enoic acid.
What is the SMILES notation for (Z)-4-(4-methylphenyl)but-3-enoic acid?
The canonical SMILES for (Z)-4-(4-methylphenyl)but-3-enoic acid is Cc1ccc(/C=C\CC(=O)O)cc1.
What is the InChIKey of (Z)-4-(4-methylphenyl)but-3-enoic acid?
The InChIKey is PTWYCWPHQZDKMI-IHWYPQMZSA-N. The full InChI is InChI=1S/C11H12O2/c1-9-5-7-10(8-6-9)3-2-4-11(12)13/h2-3,5-8H,4H2,1H3,(H,12,13)/b3-2-.
What are the key properties of (Z)-4-(4-methylphenyl)but-3-enoic acid?
(Z)-4-(4-methylphenyl)but-3-enoic acid has a molecular weight of 176.21 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(4-methylphenyl)but-3-enoic acid is sourced from PubChem (CID 94034249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).