3-(4-hydroxy-5-methoxy-2,3-dimethylphenyl)butanal

C13H18O3 — CID 117318153

IUPAC3-(4-hydroxy-5-methoxy-2,3-dimethylphenyl)butanal
SMILESCOc1cc(C(C)CC=O)c(C)c(C)c1O
InChIInChI=1S/C13H18O3/c1-8(5-6-14)11-7-12(16-4)13(15)10(3)9(11)2/h6-8,15H,5H2,1-4H3
InChIKeyGTWCKGRZHGVMTQ-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.71
Rot. Bonds4

About 3-(4-hydroxy-5-methoxy-2,3-dimethylphenyl)butanal

3-(4-hydroxy-5-methoxy-2,3-dimethylphenyl)butanal (PubChem CID 117318153) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 3-(4-hydroxy-5-methoxy-2,3-dimethylphenyl)butanal.

Molecular Properties

Compound Name3-(4-hydroxy-5-methoxy-2,3-dimethylphenyl)butanal
PubChem CID117318153
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name3-(4-hydroxy-5-methoxy-2,3-dimethylphenyl)butanal
SMILESCOc1cc(C(C)CC=O)c(C)c(C)c1O
InChIInChI=1S/C13H18O3/c1-8(5-6-14)11-7-12(16-4)13(15)10(3)9(11)2/h6-8,15H,5H2,1-4H3
InChIKeyGTWCKGRZHGVMTQ-UHFFFAOYSA-N
XLogP2.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-ethyl-2-hydroxy-3-methoxyphenyl)butanal
CID 117318165
3-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)butanal
CID 117400418
3-(3-bromo-2-hydroxy-4,5-dimethoxyphenyl)butanal
CID 117487905
3-(2-hydroxy-3-methoxyphenyl)butanal
CID 83830642
3-(2-fluoro-5-hydroxy-4-methoxyphenyl)butanal
CID 117302867
3-(2,4-dimethoxy-3-methylphenyl)butanal
CID 117318171
3-(2-hydroxy-4,5-dimethylphenyl)butanal
CID 117283147
3-(4-fluoro-2-methoxy-5-methylphenyl)butanal
CID 117300280
3-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]butanal
CID 117442086
3-(5-bromo-4-methoxy-2-methylphenyl)butanal
CID 117430347
2-hydroxy-3-methoxy-5-(4-oxobutan-2-yl)benzoic acid
CID 117348574
3-(5-bromo-2-methoxyphenyl)butanal
CID 83844200

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-5-methoxy-2,3-dimethylphenyl)butanal?
The IUPAC name of 3-(4-hydroxy-5-methoxy-2,3-dimethylphenyl)butanal (CID 117318153) is 3-(4-hydroxy-5-methoxy-2,3-dimethylphenyl)butanal.
What is the SMILES notation for 3-(4-hydroxy-5-methoxy-2,3-dimethylphenyl)butanal?
The canonical SMILES for 3-(4-hydroxy-5-methoxy-2,3-dimethylphenyl)butanal is COc1cc(C(C)CC=O)c(C)c(C)c1O.
What is the InChIKey of 3-(4-hydroxy-5-methoxy-2,3-dimethylphenyl)butanal?
The InChIKey is GTWCKGRZHGVMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-8(5-6-14)11-7-12(16-4)13(15)10(3)9(11)2/h6-8,15H,5H2,1-4H3.
What are the key properties of 3-(4-hydroxy-5-methoxy-2,3-dimethylphenyl)butanal?
3-(4-hydroxy-5-methoxy-2,3-dimethylphenyl)butanal has a molecular weight of 222.28 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-5-methoxy-2,3-dimethylphenyl)butanal is sourced from PubChem (CID 117318153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).