(2S)-2-methyl-3-(4-methylphenyl)propanal

C11H14O — CID 12936019

IUPAC(2S)-2-methyl-3-(4-methylphenyl)propanal
SMILESCc1ccc(C[C@H](C)C=O)cc1
InChIInChI=1S/C11H14O/c1-9-3-5-11(6-4-9)7-10(2)8-12/h3-6,8,10H,7H2,1-2H3/t10-/m0/s1
InChIKeySGVBCLGVIOFAFT-JTQLQIEISA-N
MW162.23 g/mol
LogP2.37
Rot. Bonds3

About (2S)-2-methyl-3-(4-methylphenyl)propanal

(2S)-2-methyl-3-(4-methylphenyl)propanal (PubChem CID 12936019) has the molecular formula C11H14O and a molecular weight of 162.23 g/mol. Its IUPAC name is (2S)-2-methyl-3-(4-methylphenyl)propanal.

Molecular Properties

Compound Name(2S)-2-methyl-3-(4-methylphenyl)propanal
PubChem CID12936019
Molecular FormulaC11H14O
Molecular Weight162.23 g/mol
Exact Mass162.10
IUPAC Name(2S)-2-methyl-3-(4-methylphenyl)propanal
SMILESCc1ccc(C[C@H](C)C=O)cc1
InChIInChI=1S/C11H14O/c1-9-3-5-11(6-4-9)7-10(2)8-12/h3-6,8,10H,7H2,1-2H3/t10-/m0/s1
InChIKeySGVBCLGVIOFAFT-JTQLQIEISA-N
XLogP2.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S)-2-methyl-3-(4-methylphenyl)propanal 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

ethane;2-methyl-3-(4-methylphenyl)propanal
CID 142479337
2-[(4-methylphenyl)methyl]propanedial
CID 59310904
2-methyl-3-(4-propan-2-ylphenyl)propanal
CID 517827
(2S)-2-methyl-3-[4-(2-phenylethyl)phenyl]propanal
CID 167484075
3-(3,4-dimethylphenyl)-2-methylpropanal
CID 64665590
2-methyl-3-(4-trimethylsilylphenyl)propanal
CID 16664989
3-[4-(dihydroxymethyl)phenyl]-2-methylpropanal
CID 57470357
2-methyl-3-(4-propan-2-yloxyphenyl)propanal
CID 20575607
4-[(2S)-2-methyl-3-oxopropyl]benzamide
CID 143055288
1,1-dimethoxyethane;2-methyl-3-[4-(2-methylpropyl)phenyl]propanal
CID 87383170
1-methyl-4-[(Z)-2-methylhex-3-enyl]benzene
CID 83930880
2-(aminomethyl)-3-(4-methylphenyl)propanal
CID 135220119

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-(4-methylphenyl)propanal?
The IUPAC name of (2S)-2-methyl-3-(4-methylphenyl)propanal (CID 12936019) is (2S)-2-methyl-3-(4-methylphenyl)propanal.
What is the SMILES notation for (2S)-2-methyl-3-(4-methylphenyl)propanal?
The canonical SMILES for (2S)-2-methyl-3-(4-methylphenyl)propanal is Cc1ccc(C[C@H](C)C=O)cc1.
What is the InChIKey of (2S)-2-methyl-3-(4-methylphenyl)propanal?
The InChIKey is SGVBCLGVIOFAFT-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14O/c1-9-3-5-11(6-4-9)7-10(2)8-12/h3-6,8,10H,7H2,1-2H3/t10-/m0/s1.
What are the key properties of (2S)-2-methyl-3-(4-methylphenyl)propanal?
(2S)-2-methyl-3-(4-methylphenyl)propanal has a molecular weight of 162.23 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-(4-methylphenyl)propanal is sourced from PubChem (CID 12936019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).