3-(2-hydroxy-3,4,6-trimethylphenyl)propanal

C12H16O2 — CID 117117757

IUPAC3-(2-hydroxy-3,4,6-trimethylphenyl)propanal
SMILESCc1cc(C)c(CCC=O)c(O)c1C
InChIInChI=1S/C12H16O2/c1-8-7-9(2)11(5-4-6-13)12(14)10(8)3/h6-7,14H,4-5H2,1-3H3
InChIKeyDTUICDYVJRYOCA-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.45
Rot. Bonds3

About 3-(2-hydroxy-3,4,6-trimethylphenyl)propanal

3-(2-hydroxy-3,4,6-trimethylphenyl)propanal (PubChem CID 117117757) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 3-(2-hydroxy-3,4,6-trimethylphenyl)propanal.

Molecular Properties

Compound Name3-(2-hydroxy-3,4,6-trimethylphenyl)propanal
PubChem CID117117757
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name3-(2-hydroxy-3,4,6-trimethylphenyl)propanal
SMILESCc1cc(C)c(CCC=O)c(O)c1C
InChIInChI=1S/C12H16O2/c1-8-7-9(2)11(5-4-6-13)12(14)10(8)3/h6-7,14H,4-5H2,1-3H3
InChIKeyDTUICDYVJRYOCA-UHFFFAOYSA-N
XLogP2.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.45
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

2-(2-hydroxyethyl)-3,5,6-trimethylphenol
CID 117114395
3-(4-hydroxy-2,3,6-trimethylphenyl)propanal
CID 117117751
1-(2-hydroxy-3,4,6-trimethylphenyl)propan-2-one
CID 117114980
3-(3-chloro-2-fluoro-5,6-dimethylphenyl)propanal
CID 117305933
3-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)propanal
CID 117434961
3-(2,6-dimethylphenyl)propanal
CID 73014071
5-(4-hydroxy-3,5-dimethylphenyl)pentanal
CID 10058811
3-(2-hydroxy-4,5-dimethylphenyl)propanal
CID 117277791
3-(5-chloro-2,3-difluoro-6-hydroxyphenyl)propanal
CID 117314985
5-(4-tert-butyl-2,6-dimethylphenyl)pentanal
CID 98015684
3-(5-fluoro-2-hydroxy-4-methylphenyl)propanal
CID 117279085
3-(2-chloroethyl)-1,2,4,5-tetramethylbenzene
CID 53403936

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-3,4,6-trimethylphenyl)propanal?
The IUPAC name of 3-(2-hydroxy-3,4,6-trimethylphenyl)propanal (CID 117117757) is 3-(2-hydroxy-3,4,6-trimethylphenyl)propanal.
What is the SMILES notation for 3-(2-hydroxy-3,4,6-trimethylphenyl)propanal?
The canonical SMILES for 3-(2-hydroxy-3,4,6-trimethylphenyl)propanal is Cc1cc(C)c(CCC=O)c(O)c1C.
What is the InChIKey of 3-(2-hydroxy-3,4,6-trimethylphenyl)propanal?
The InChIKey is DTUICDYVJRYOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-8-7-9(2)11(5-4-6-13)12(14)10(8)3/h6-7,14H,4-5H2,1-3H3.
What are the key properties of 3-(2-hydroxy-3,4,6-trimethylphenyl)propanal?
3-(2-hydroxy-3,4,6-trimethylphenyl)propanal has a molecular weight of 192.26 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-3,4,6-trimethylphenyl)propanal is sourced from PubChem (CID 117117757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).