3-(2-hydroxy-4,5-dimethylphenyl)propanal

C11H14O2 — CID 117277791

IUPAC3-(2-hydroxy-4,5-dimethylphenyl)propanal
SMILESCc1cc(O)c(CCC=O)cc1C
InChIInChI=1S/C11H14O2/c1-8-6-10(4-3-5-12)11(13)7-9(8)2/h5-7,13H,3-4H2,1-2H3
InChIKeyPUIFMPABZXMFPE-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.14
Rot. Bonds3

About 3-(2-hydroxy-4,5-dimethylphenyl)propanal

3-(2-hydroxy-4,5-dimethylphenyl)propanal (PubChem CID 117277791) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 3-(2-hydroxy-4,5-dimethylphenyl)propanal.

Molecular Properties

Compound Name3-(2-hydroxy-4,5-dimethylphenyl)propanal
PubChem CID117277791
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name3-(2-hydroxy-4,5-dimethylphenyl)propanal
SMILESCc1cc(O)c(CCC=O)cc1C
InChIInChI=1S/C11H14O2/c1-8-6-10(4-3-5-12)11(13)7-9(8)2/h5-7,13H,3-4H2,1-2H3
InChIKeyPUIFMPABZXMFPE-UHFFFAOYSA-N
XLogP2.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.14
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

3-(5-fluoro-2-hydroxy-4-methylphenyl)propanal
CID 117279085
3-(2-hydroxy-5-methoxy-4-methylphenyl)propanal
CID 117284468
3-(5-chloro-2-hydroxy-4-methoxyphenyl)propanal
CID 117305887
3-(4-hydroxy-2,3,6-trimethylphenyl)propanal
CID 117117751
3-(5-fluoro-2-methylphenyl)propanal
CID 64522520
3-(4,5-dimethyl-2-methylsulfonylphenyl)propanal
CID 117353709
3-(3-bromo-2-hydroxy-5-methylphenyl)propanal
CID 166772839
3-(4-fluoro-2-hydroxyphenyl)propanal
CID 117276586
3-(5-fluoro-2-methoxy-3-methylphenyl)propanal
CID 117286131
2-[[2-[(2-hydroxy-4,5-dimethylphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,5-dimethylphenol
CID 15906156
3-(2-bromo-5-hydroxy-4-methoxyphenyl)propanal
CID 117400806
3-(2-chloro-5-hydroxy-4-methoxyphenyl)propanal
CID 117305892

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-4,5-dimethylphenyl)propanal?
The IUPAC name of 3-(2-hydroxy-4,5-dimethylphenyl)propanal (CID 117277791) is 3-(2-hydroxy-4,5-dimethylphenyl)propanal.
What is the SMILES notation for 3-(2-hydroxy-4,5-dimethylphenyl)propanal?
The canonical SMILES for 3-(2-hydroxy-4,5-dimethylphenyl)propanal is Cc1cc(O)c(CCC=O)cc1C.
What is the InChIKey of 3-(2-hydroxy-4,5-dimethylphenyl)propanal?
The InChIKey is PUIFMPABZXMFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-8-6-10(4-3-5-12)11(13)7-9(8)2/h5-7,13H,3-4H2,1-2H3.
What are the key properties of 3-(2-hydroxy-4,5-dimethylphenyl)propanal?
3-(2-hydroxy-4,5-dimethylphenyl)propanal has a molecular weight of 178.23 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-4,5-dimethylphenyl)propanal is sourced from PubChem (CID 117277791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).