3-(3-ethoxy-5-hydroxy-4-methoxyphenyl)butanal

C13H18O4 — CID 117349239

IUPAC3-(3-ethoxy-5-hydroxy-4-methoxyphenyl)butanal
SMILESCCOc1cc(C(C)CC=O)cc(O)c1OC
InChIInChI=1S/C13H18O4/c1-4-17-12-8-10(9(2)5-6-14)7-11(15)13(12)16-3/h6-9,15H,4-5H2,1-3H3
InChIKeyYDXXYLUWNJKIOE-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.49
Rot. Bonds6

About 3-(3-ethoxy-5-hydroxy-4-methoxyphenyl)butanal

3-(3-ethoxy-5-hydroxy-4-methoxyphenyl)butanal (PubChem CID 117349239) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 3-(3-ethoxy-5-hydroxy-4-methoxyphenyl)butanal.

Molecular Properties

Compound Name3-(3-ethoxy-5-hydroxy-4-methoxyphenyl)butanal
PubChem CID117349239
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name3-(3-ethoxy-5-hydroxy-4-methoxyphenyl)butanal
SMILESCCOc1cc(C(C)CC=O)cc(O)c1OC
InChIInChI=1S/C13H18O4/c1-4-17-12-8-10(9(2)5-6-14)7-11(15)13(12)16-3/h6-9,15H,4-5H2,1-3H3
InChIKeyYDXXYLUWNJKIOE-UHFFFAOYSA-N
XLogP2.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-hydroxy-4-methoxy-5-methylphenyl)butanal
CID 117297473
5-[(2S)-butan-2-yl]-2,3-dimethoxyphenol
CID 163966789
5-butan-2-yl-2,3-dimethoxyphenol
CID 22974622
3-amino-2-(3-ethoxy-5-hydroxy-4-methoxyphenyl)propanoic acid
CID 117390839
3-(3-bromo-4,5-dimethoxyphenyl)butanal
CID 117462993
4-amino-4-(3-ethoxy-5-hydroxy-4-methoxyphenyl)butanoic acid
CID 117426318
3-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]butanal
CID 117389143
methyl 3-ethoxy-5-hydroxy-4-methoxybenzoate
CID 177233535
2-hydroxy-3-methoxy-5-(4-oxobutan-2-yl)benzoic acid
CID 117348574
3-(2-fluoro-5-hydroxy-4-methoxyphenyl)butanal
CID 117302867
3-(6-hydroxy-2,3-dimethoxyphenyl)butanal
CID 117321701
3-[4-(difluoromethyl)-2-methoxyphenyl]butanal
CID 117328539

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxy-5-hydroxy-4-methoxyphenyl)butanal?
The IUPAC name of 3-(3-ethoxy-5-hydroxy-4-methoxyphenyl)butanal (CID 117349239) is 3-(3-ethoxy-5-hydroxy-4-methoxyphenyl)butanal.
What is the SMILES notation for 3-(3-ethoxy-5-hydroxy-4-methoxyphenyl)butanal?
The canonical SMILES for 3-(3-ethoxy-5-hydroxy-4-methoxyphenyl)butanal is CCOc1cc(C(C)CC=O)cc(O)c1OC.
What is the InChIKey of 3-(3-ethoxy-5-hydroxy-4-methoxyphenyl)butanal?
The InChIKey is YDXXYLUWNJKIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-4-17-12-8-10(9(2)5-6-14)7-11(15)13(12)16-3/h6-9,15H,4-5H2,1-3H3.
What are the key properties of 3-(3-ethoxy-5-hydroxy-4-methoxyphenyl)butanal?
3-(3-ethoxy-5-hydroxy-4-methoxyphenyl)butanal has a molecular weight of 238.28 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxy-5-hydroxy-4-methoxyphenyl)butanal is sourced from PubChem (CID 117349239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).