4-(4-formylphenyl)pentanoic acid

C12H14O3 — CID 23962618

IUPAC4-(4-formylphenyl)pentanoic acid
SMILESCC(CCC(=O)O)c1ccc(C=O)cc1
InChIInChI=1S/C12H14O3/c1-9(2-7-12(14)15)11-5-3-10(8-13)4-6-11/h3-6,8-9H,2,7H2,1H3,(H,14,15)
InChIKeyTVYVOMJLCUPXDX-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.47
Rot. Bonds5

About 4-(4-formylphenyl)pentanoic acid

4-(4-formylphenyl)pentanoic acid (PubChem CID 23962618) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 4-(4-formylphenyl)pentanoic acid.

Molecular Properties

Compound Name4-(4-formylphenyl)pentanoic acid
PubChem CID23962618
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name4-(4-formylphenyl)pentanoic acid
SMILESCC(CCC(=O)O)c1ccc(C=O)cc1
InChIInChI=1S/C12H14O3/c1-9(2-7-12(14)15)11-5-3-10(8-13)4-6-11/h3-6,8-9H,2,7H2,1H3,(H,14,15)
InChIKeyTVYVOMJLCUPXDX-UHFFFAOYSA-N
XLogP2.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(4-formylphenyl)pentanoic 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

5-(4-formylphenyl)-5-hydroxypentanoic acid
CID 87602179
4-[4-(hydroxymethyl)phenyl]pentanoic acid
CID 172883512
4-(1-hydroxypropan-2-yl)benzaldehyde
CID 130131368
4-[(2S)-6-methylhept-5-en-2-yl]benzaldehyde
CID 102063199
4-[2-(4-formylphenyl)propyl]benzaldehyde
CID 141344923
hexanoic acid;4-(2-methylpropyl)benzaldehyde
CID 175010098
4-propan-2-ylbenzaldehyde
CID 326
4-[4-(propylsulfonylamino)phenyl]pentanoic acid
CID 115420755
[(1S)-1-(4-formylphenyl)ethyl]carbamic acid
CID 118959221
4-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]benzaldehyde
CID 91747470
4-(3-phenylbutoxy)benzaldehyde
CID 87224649
4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pentanoic acid
CID 115420745

Frequently Asked Questions

What is the IUPAC name of 4-(4-formylphenyl)pentanoic acid?
The IUPAC name of 4-(4-formylphenyl)pentanoic acid (CID 23962618) is 4-(4-formylphenyl)pentanoic acid.
What is the SMILES notation for 4-(4-formylphenyl)pentanoic acid?
The canonical SMILES for 4-(4-formylphenyl)pentanoic acid is CC(CCC(=O)O)c1ccc(C=O)cc1.
What is the InChIKey of 4-(4-formylphenyl)pentanoic acid?
The InChIKey is TVYVOMJLCUPXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-9(2-7-12(14)15)11-5-3-10(8-13)4-6-11/h3-6,8-9H,2,7H2,1H3,(H,14,15).
What are the key properties of 4-(4-formylphenyl)pentanoic acid?
4-(4-formylphenyl)pentanoic acid has a molecular weight of 206.24 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-formylphenyl)pentanoic acid is sourced from PubChem (CID 23962618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).