2-(4-methylphenyl)propanedial

C10H10O2 — CID 2736930

IUPAC2-(4-methylphenyl)propanedial
SMILESCc1ccc(C(C=O)C=O)cc1
InChIInChI=1S/C10H10O2/c1-8-2-4-9(5-3-8)10(6-11)7-12/h2-7,10H,1H3
InChIKeyTXQHUJPDCFREEC-UHFFFAOYSA-N
MW162.19 g/mol
LogP1.48
Rot. Bonds3

About 2-(4-methylphenyl)propanedial

2-(4-methylphenyl)propanedial (PubChem CID 2736930) has the molecular formula C10H10O2 and a molecular weight of 162.19 g/mol. Its IUPAC name is 2-(4-methylphenyl)propanedial.

Molecular Properties

Compound Name2-(4-methylphenyl)propanedial
PubChem CID2736930
Molecular FormulaC10H10O2
Molecular Weight162.19 g/mol
Exact Mass162.07
IUPAC Name2-(4-methylphenyl)propanedial
SMILESCc1ccc(C(C=O)C=O)cc1
InChIInChI=1S/C10H10O2/c1-8-2-4-9(5-3-8)10(6-11)7-12/h2-7,10H,1H3
InChIKeyTXQHUJPDCFREEC-UHFFFAOYSA-N
XLogP1.48
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-(4-methylphenyl)propanedial 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-imino-2-(4-methylphenyl)propanal
CID 130024776
2,2-bis(4-methylphenyl)acetaldehyde
CID 10867935
(2S)-2-hydroxy-2-(4-methylphenyl)acetaldehyde
CID 130026128
2-(4-aminophenyl)propanedial
CID 88579196
formic acid;1-methyl-4-propan-2-ylbenzene
CID 145124547
2-(4-methylphenyl)-3-(propan-2-ylamino)propanal
CID 91120668
N-[(R)-(4-methylphenyl)-phenylmethyl]formamide
CID 2119878
4-methyl-N-[(2S)-1-oxopropan-2-yl]benzenesulfonamide
CID 18606138
2-[(4-methylphenyl)methyl]propanedial
CID 59310904
ethane;N-ethylformamide;1-methyl-4-propan-2-ylbenzene
CID 143709608
1-[(1Z,4E)-1,5-dichloro-1,5-bis(4-methylphenyl)penta-1,4-dien-3-yl]-4-methylbenzene
CID 15526799
acetaldehyde;ethane;2-(4-methylphenyl)-N-propan-2-ylpropan-1-amine
CID 143606802

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)propanedial?
The IUPAC name of 2-(4-methylphenyl)propanedial (CID 2736930) is 2-(4-methylphenyl)propanedial.
What is the SMILES notation for 2-(4-methylphenyl)propanedial?
The canonical SMILES for 2-(4-methylphenyl)propanedial is Cc1ccc(C(C=O)C=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)propanedial?
The InChIKey is TXQHUJPDCFREEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2/c1-8-2-4-9(5-3-8)10(6-11)7-12/h2-7,10H,1H3.
What are the key properties of 2-(4-methylphenyl)propanedial?
2-(4-methylphenyl)propanedial has a molecular weight of 162.19 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)propanedial is sourced from PubChem (CID 2736930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).