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

C11H10O3 — CID 124707308

IUPAC3-(4-formylphenyl)but-3-enoic acid
SMILESC=C(CC(=O)O)c1ccc(C=O)cc1
InChIInChI=1S/C11H10O3/c1-8(6-11(13)14)10-4-2-9(7-12)3-5-10/h2-5,7H,1,6H2,(H,13,14)
InChIKeyHPZUBKMRWFWCLW-UHFFFAOYSA-N
MW190.20 g/mol
LogP1.99
Rot. Bonds4

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

3-(4-formylphenyl)but-3-enoic acid (PubChem CID 124707308) has the molecular formula C11H10O3 and a molecular weight of 190.20 g/mol. Its IUPAC name is 3-(4-formylphenyl)but-3-enoic acid.

Molecular Properties

Compound Name3-(4-formylphenyl)but-3-enoic acid
PubChem CID124707308
Molecular FormulaC11H10O3
Molecular Weight190.20 g/mol
Exact Mass190.06
IUPAC Name3-(4-formylphenyl)but-3-enoic acid
SMILESC=C(CC(=O)O)c1ccc(C=O)cc1
InChIInChI=1S/C11H10O3/c1-8(6-11(13)14)10-4-2-9(7-12)3-5-10/h2-5,7H,1,6H2,(H,13,14)
InChIKeyHPZUBKMRWFWCLW-UHFFFAOYSA-N
XLogP1.99
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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'}

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Related Compounds

4-[2-(4-formylphenyl)-2-oxoacetyl]benzaldehyde
CID 641325
azanium 4-formylbenzoic acid
CID 21271797
4-formyl-N-[[(4-formylbenzoyl)amino]methyl]benzamide
CID 88940421
2-(4-formylanilino)acetic acid
CID 21163243
4-formylbenzoate
CID 4289537
4-formylbenzoic acid;methoxymethane
CID 145138975
methylamino 4-formylbenzoate
CID 166845078
benzene;terephthalaldehyde
CID 163498156
prop-1-en-2-yl 4-formylbenzoate
CID 11469547
4-(1-ethoxyethenyl)benzaldehyde
CID 86025539
4-methylbenzaldehyde;4-methylbenzoic acid;1,4-xylene
CID 20553533
ethane;methyl 4-formylbenzoate
CID 91069506

Frequently Asked Questions

What is the IUPAC name of 3-(4-formylphenyl)but-3-enoic acid?
The IUPAC name of 3-(4-formylphenyl)but-3-enoic acid (CID 124707308) is 3-(4-formylphenyl)but-3-enoic acid.
What is the SMILES notation for 3-(4-formylphenyl)but-3-enoic acid?
The canonical SMILES for 3-(4-formylphenyl)but-3-enoic acid is C=C(CC(=O)O)c1ccc(C=O)cc1.
What is the InChIKey of 3-(4-formylphenyl)but-3-enoic acid?
The InChIKey is HPZUBKMRWFWCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3/c1-8(6-11(13)14)10-4-2-9(7-12)3-5-10/h2-5,7H,1,6H2,(H,13,14).
What are the key properties of 3-(4-formylphenyl)but-3-enoic acid?
3-(4-formylphenyl)but-3-enoic acid has a molecular weight of 190.20 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-formylphenyl)but-3-enoic acid is sourced from PubChem (CID 124707308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).