3-(5-tert-butyl-2-hydroxy-3-methoxyphenyl)propanal

C14H20O3 — CID 117345291

IUPAC3-(5-tert-butyl-2-hydroxy-3-methoxyphenyl)propanal
SMILESCOc1cc(C(C)(C)C)cc(CCC=O)c1O
InChIInChI=1S/C14H20O3/c1-14(2,3)11-8-10(6-5-7-15)13(16)12(9-11)17-4/h7-9,16H,5-6H2,1-4H3
InChIKeyGPGAYBYIPQBFQV-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.83
Rot. Bonds4

About 3-(5-tert-butyl-2-hydroxy-3-methoxyphenyl)propanal

3-(5-tert-butyl-2-hydroxy-3-methoxyphenyl)propanal (PubChem CID 117345291) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-(5-tert-butyl-2-hydroxy-3-methoxyphenyl)propanal.

Molecular Properties

Compound Name3-(5-tert-butyl-2-hydroxy-3-methoxyphenyl)propanal
PubChem CID117345291
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name3-(5-tert-butyl-2-hydroxy-3-methoxyphenyl)propanal
SMILESCOc1cc(C(C)(C)C)cc(CCC=O)c1O
InChIInChI=1S/C14H20O3/c1-14(2,3)11-8-10(6-5-7-15)13(16)12(9-11)17-4/h7-9,16H,5-6H2,1-4H3
InChIKeyGPGAYBYIPQBFQV-UHFFFAOYSA-N
XLogP2.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(5-tert-butyl-2-hydroxy-3-methoxyphenyl)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

3-(2-hydroxy-5-methoxy-4-methylphenyl)propanal
CID 117284468
3-(3-bromo-2-hydroxy-5-methylphenyl)propanal
CID 166772839
4-tert-butyl-2-[2-[5-tert-butyl-2-hydroxy-3-(2-methoxyphenyl)phenyl]ethyl]-6-(2-methoxyphenyl)phenol
CID 153304760
3-(2-bromo-5-hydroxy-4-methoxyphenyl)propanal
CID 117400806
3-(3-fluoro-2-hydroxy-4-methoxyphenyl)propanal
CID 117287722
3-(5-chloro-2-hydroxy-4-methoxyphenyl)propanal
CID 117305887
3-(2-chloro-5-hydroxy-4-methoxyphenyl)propanal
CID 117305892
3-(3-chloro-2-hydroxy-5-methoxyphenyl)propanal
CID 117305889
4-tert-butyl-2,6-dimethoxybenzaldehyde
CID 138453760
4,5-dimethoxy-2-(3-oxopropyl)benzaldehyde
CID 117317867
3-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)propanal
CID 117434961
5-tert-butyl-2-hydroxy-3-methoxybenzonitrile
CID 117293587

Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyl-2-hydroxy-3-methoxyphenyl)propanal?
The IUPAC name of 3-(5-tert-butyl-2-hydroxy-3-methoxyphenyl)propanal (CID 117345291) is 3-(5-tert-butyl-2-hydroxy-3-methoxyphenyl)propanal.
What is the SMILES notation for 3-(5-tert-butyl-2-hydroxy-3-methoxyphenyl)propanal?
The canonical SMILES for 3-(5-tert-butyl-2-hydroxy-3-methoxyphenyl)propanal is COc1cc(C(C)(C)C)cc(CCC=O)c1O.
What is the InChIKey of 3-(5-tert-butyl-2-hydroxy-3-methoxyphenyl)propanal?
The InChIKey is GPGAYBYIPQBFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-14(2,3)11-8-10(6-5-7-15)13(16)12(9-11)17-4/h7-9,16H,5-6H2,1-4H3.
What are the key properties of 3-(5-tert-butyl-2-hydroxy-3-methoxyphenyl)propanal?
3-(5-tert-butyl-2-hydroxy-3-methoxyphenyl)propanal has a molecular weight of 236.31 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyl-2-hydroxy-3-methoxyphenyl)propanal is sourced from PubChem (CID 117345291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).