3-(2-hydroxy-3-methoxy-6-propan-2-ylphenyl)propanal

C13H18O3 — CID 117318262

IUPAC3-(2-hydroxy-3-methoxy-6-propan-2-ylphenyl)propanal
SMILESCOc1ccc(C(C)C)c(CCC=O)c1O
InChIInChI=1S/C13H18O3/c1-9(2)10-6-7-12(16-3)13(15)11(10)5-4-8-14/h6-9,15H,4-5H2,1-3H3
InChIKeyYYQACWGPYWPGPB-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.66
Rot. Bonds5

About 3-(2-hydroxy-3-methoxy-6-propan-2-ylphenyl)propanal

3-(2-hydroxy-3-methoxy-6-propan-2-ylphenyl)propanal (PubChem CID 117318262) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 3-(2-hydroxy-3-methoxy-6-propan-2-ylphenyl)propanal.

Molecular Properties

Compound Name3-(2-hydroxy-3-methoxy-6-propan-2-ylphenyl)propanal
PubChem CID117318262
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name3-(2-hydroxy-3-methoxy-6-propan-2-ylphenyl)propanal
SMILESCOc1ccc(C(C)C)c(CCC=O)c1O
InChIInChI=1S/C13H18O3/c1-9(2)10-6-7-12(16-3)13(15)11(10)5-4-8-14/h6-9,15H,4-5H2,1-3H3
InChIKeyYYQACWGPYWPGPB-UHFFFAOYSA-N
XLogP2.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-hydroxy-3-methoxy-6-propan-2-ylphenyl)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

2-(hydroxymethyl)-6-methoxy-3-propan-2-ylphenol
CID 84666960
3-(2-bromo-3,6-dimethoxyphenyl)propanal
CID 117435067
3-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)propanal
CID 117434961
(2,3-dimethoxy-6-propan-2-ylphenyl)methanol
CID 84677822
3-(3-fluoro-2-hydroxy-4-methoxyphenyl)propanal
CID 117287722
3-(2,3-dimethoxy-6-methylphenyl)propanal
CID 117297640
3-(2-hydroxy-3-methoxyphenyl)butanal
CID 83830642
2-(2-hydroxyethyl)-3,6-di(propan-2-yl)phenol
CID 117318714
3-(2-hydroxy-3-methoxy-6-propan-2-ylphenyl)-3-methylbutanoic acid
CID 117419964
2-(2,3-dihydroxy-4-methoxyphenyl)acetaldehyde
CID 87549008
3-(6-bromo-2,3-dimethoxyphenyl)propanal
CID 117434965
2-hydroxy-3-methoxy-6-(1,2,3-trihydroxypropyl)benzaldehyde
CID 170818456

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-3-methoxy-6-propan-2-ylphenyl)propanal?
The IUPAC name of 3-(2-hydroxy-3-methoxy-6-propan-2-ylphenyl)propanal (CID 117318262) is 3-(2-hydroxy-3-methoxy-6-propan-2-ylphenyl)propanal.
What is the SMILES notation for 3-(2-hydroxy-3-methoxy-6-propan-2-ylphenyl)propanal?
The canonical SMILES for 3-(2-hydroxy-3-methoxy-6-propan-2-ylphenyl)propanal is COc1ccc(C(C)C)c(CCC=O)c1O.
What is the InChIKey of 3-(2-hydroxy-3-methoxy-6-propan-2-ylphenyl)propanal?
The InChIKey is YYQACWGPYWPGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-9(2)10-6-7-12(16-3)13(15)11(10)5-4-8-14/h6-9,15H,4-5H2,1-3H3.
What are the key properties of 3-(2-hydroxy-3-methoxy-6-propan-2-ylphenyl)propanal?
3-(2-hydroxy-3-methoxy-6-propan-2-ylphenyl)propanal has a molecular weight of 222.28 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-3-methoxy-6-propan-2-ylphenyl)propanal is sourced from PubChem (CID 117318262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).