(E)-3-(4-formylphenyl)but-2-enoic acid

C11H10O3 — CID 135376045

IUPAC(E)-3-(4-formylphenyl)but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1ccc(C=O)cc1
InChIInChI=1S/C11H10O3/c1-8(6-11(13)14)10-4-2-9(7-12)3-5-10/h2-7H,1H3,(H,13,14)/b8-6+
InChIKeyQDQHHUNHCCPXMI-SOFGYWHQSA-N
MW190.20 g/mol
LogP1.99
Rot. Bonds3

About (E)-3-(4-formylphenyl)but-2-enoic acid

(E)-3-(4-formylphenyl)but-2-enoic acid (PubChem CID 135376045) has the molecular formula C11H10O3 and a molecular weight of 190.20 g/mol. Its IUPAC name is (E)-3-(4-formylphenyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-formylphenyl)but-2-enoic acid
PubChem CID135376045
Molecular FormulaC11H10O3
Molecular Weight190.20 g/mol
Exact Mass190.06
IUPAC Name(E)-3-(4-formylphenyl)but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1ccc(C=O)cc1
InChIInChI=1S/C11H10O3/c1-8(6-11(13)14)10-4-2-9(7-12)3-5-10/h2-7H,1H3,(H,13,14)/b8-6+
InChIKeyQDQHHUNHCCPXMI-SOFGYWHQSA-N
XLogP1.99
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-(4-formylphenyl)but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-chlorophenyl)but-2-enoic acid
CID 54307451
(E)-3-(4-iodophenyl)but-2-enoic acid
CID 131527312
4-[2-(4-formylphenyl)-2-oxoacetyl]benzaldehyde
CID 641325
3-[4-(methoxymethoxy)phenyl]but-2-enoic acid
CID 70155103
(Z)-3-[4-(methoxymethoxy)phenyl]but-2-enoic acid
CID 18473813
3-(4-sulfamoylphenyl)but-2-enoic acid
CID 67877813
azanium 4-formylbenzoic acid
CID 21271797
4-formylbenzoic acid;methoxymethane
CID 145138975
[4-(1-carboxyprop-1-en-2-yl)phenoxy]-oxophosphanium
CID 173012170
acetic acid;4-hydroxybenzaldehyde
CID 86610069
4-methylbenzaldehyde;4-methylbenzoic acid;1,4-xylene
CID 20553533
(E)-3-(4-propylsulfanylphenyl)but-2-enoic acid
CID 83958388

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-formylphenyl)but-2-enoic acid?
The IUPAC name of (E)-3-(4-formylphenyl)but-2-enoic acid (CID 135376045) is (E)-3-(4-formylphenyl)but-2-enoic acid.
What is the SMILES notation for (E)-3-(4-formylphenyl)but-2-enoic acid?
The canonical SMILES for (E)-3-(4-formylphenyl)but-2-enoic acid is C/C(=C\C(=O)O)c1ccc(C=O)cc1.
What is the InChIKey of (E)-3-(4-formylphenyl)but-2-enoic acid?
The InChIKey is QDQHHUNHCCPXMI-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H10O3/c1-8(6-11(13)14)10-4-2-9(7-12)3-5-10/h2-7H,1H3,(H,13,14)/b8-6+.
What are the key properties of (E)-3-(4-formylphenyl)but-2-enoic acid?
(E)-3-(4-formylphenyl)but-2-enoic acid has a molecular weight of 190.20 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-formylphenyl)but-2-enoic acid is sourced from PubChem (CID 135376045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).