2-[(4-methylphenyl)methyl]propanedial

C11H12O2 — CID 59310904

IUPAC2-[(4-methylphenyl)methyl]propanedial
SMILESCc1ccc(CC(C=O)C=O)cc1
InChIInChI=1S/C11H12O2/c1-9-2-4-10(5-3-9)6-11(7-12)8-13/h2-5,7-8,11H,6H2,1H3
InChIKeyWKPUXXFJHUOKAI-UHFFFAOYSA-N
MW176.21 g/mol
LogP1.55
Rot. Bonds4

About 2-[(4-methylphenyl)methyl]propanedial

2-[(4-methylphenyl)methyl]propanedial (PubChem CID 59310904) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]propanedial.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]propanedial
PubChem CID59310904
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name2-[(4-methylphenyl)methyl]propanedial
SMILESCc1ccc(CC(C=O)C=O)cc1
InChIInChI=1S/C11H12O2/c1-9-2-4-10(5-3-9)6-11(7-12)8-13/h2-5,7-8,11H,6H2,1H3
InChIKeyWKPUXXFJHUOKAI-UHFFFAOYSA-N
XLogP1.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 51.55
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'}

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Related Compounds

(2S)-2-methyl-3-(4-methylphenyl)propanal
CID 12936019
ethane;2-methyl-3-(4-methylphenyl)propanal
CID 142479337
2-(aminomethyl)-3-(4-methylphenyl)propanal
CID 135220119
3,3,3-trifluoro-2-[(4-methylphenyl)methyl]propanal
CID 115029432
1-(4-methylphenyl)propan-2-ylphosphanyl formate
CID 58239376
3-(4-methylphenyl)-2-[methyl(prop-2-ynyl)amino]propanal
CID 58052644
3-(4-chlorophenyl)-2-(4-methylphenyl)sulfanylpropanal
CID 170782882
4-(methylamino)-5-(4-methylphenyl)pentanal
CID 144898654
formaldehyde;1-methyl-4-(2-methylbutyl)benzene
CID 143236225
ethenol;1-methyl-4-(2-methylpropyl)benzene
CID 163264631
[1-carboxy-2-(4-methylphenyl)ethyl]azanium
CID 59236931
1-methyl-4-[(2R)-2-methylbutyl]benzene
CID 59123946

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]propanedial?
The IUPAC name of 2-[(4-methylphenyl)methyl]propanedial (CID 59310904) is 2-[(4-methylphenyl)methyl]propanedial.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]propanedial?
The canonical SMILES for 2-[(4-methylphenyl)methyl]propanedial is Cc1ccc(CC(C=O)C=O)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl]propanedial?
The InChIKey is WKPUXXFJHUOKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-9-2-4-10(5-3-9)6-11(7-12)8-13/h2-5,7-8,11H,6H2,1H3.
What are the key properties of 2-[(4-methylphenyl)methyl]propanedial?
2-[(4-methylphenyl)methyl]propanedial has a molecular weight of 176.21 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]propanedial is sourced from PubChem (CID 59310904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).