3-(5-ethyl-2-hydroxy-3-methoxyphenyl)butanal

C13H18O3 — CID 117318165

IUPAC3-(5-ethyl-2-hydroxy-3-methoxyphenyl)butanal
SMILESCCc1cc(OC)c(O)c(C(C)CC=O)c1
InChIInChI=1S/C13H18O3/c1-4-10-7-11(9(2)5-6-14)13(15)12(8-10)16-3/h6-9,15H,4-5H2,1-3H3
InChIKeyZSAMZRSYEQGUDA-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.66
Rot. Bonds5

About 3-(5-ethyl-2-hydroxy-3-methoxyphenyl)butanal

3-(5-ethyl-2-hydroxy-3-methoxyphenyl)butanal (PubChem CID 117318165) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 3-(5-ethyl-2-hydroxy-3-methoxyphenyl)butanal.

Molecular Properties

Compound Name3-(5-ethyl-2-hydroxy-3-methoxyphenyl)butanal
PubChem CID117318165
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name3-(5-ethyl-2-hydroxy-3-methoxyphenyl)butanal
SMILESCCc1cc(OC)c(O)c(C(C)CC=O)c1
InChIInChI=1S/C13H18O3/c1-4-10-7-11(9(2)5-6-14)13(15)12(8-10)16-3/h6-9,15H,4-5H2,1-3H3
InChIKeyZSAMZRSYEQGUDA-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'}

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Related Compounds

3-(4-hydroxy-5-methoxy-2,3-dimethylphenyl)butanal
CID 117318153
3-(3-bromo-5-ethyl-2-methoxyphenyl)butanal
CID 117458994
3-(2-hydroxy-3-methoxyphenyl)butanal
CID 83830642
3-(3-bromo-2-hydroxy-4,5-dimethoxyphenyl)butanal
CID 117487905
3-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)butanal
CID 117400418
3-[5-(fluoromethyl)-2,3-dimethoxyphenyl]butanal
CID 117353378
3-(2-fluoro-5-hydroxy-4-methoxyphenyl)butanal
CID 117302867
3-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)butanal
CID 117384480
1-(5-ethyl-2-hydroxy-3-methoxyphenyl)propan-2-one
CID 84676009
2-hydroxy-3-methoxy-5-(4-oxobutan-2-yl)benzoic acid
CID 117348574
3-(5-bromo-2-methoxyphenyl)butanal
CID 83844200
3-[5-(difluoromethyl)-2,4-dimethoxyphenyl]butanal
CID 117398999

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethyl-2-hydroxy-3-methoxyphenyl)butanal?
The IUPAC name of 3-(5-ethyl-2-hydroxy-3-methoxyphenyl)butanal (CID 117318165) is 3-(5-ethyl-2-hydroxy-3-methoxyphenyl)butanal.
What is the SMILES notation for 3-(5-ethyl-2-hydroxy-3-methoxyphenyl)butanal?
The canonical SMILES for 3-(5-ethyl-2-hydroxy-3-methoxyphenyl)butanal is CCc1cc(OC)c(O)c(C(C)CC=O)c1.
What is the InChIKey of 3-(5-ethyl-2-hydroxy-3-methoxyphenyl)butanal?
The InChIKey is ZSAMZRSYEQGUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-10-7-11(9(2)5-6-14)13(15)12(8-10)16-3/h6-9,15H,4-5H2,1-3H3.
What are the key properties of 3-(5-ethyl-2-hydroxy-3-methoxyphenyl)butanal?
3-(5-ethyl-2-hydroxy-3-methoxyphenyl)butanal 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-(5-ethyl-2-hydroxy-3-methoxyphenyl)butanal is sourced from PubChem (CID 117318165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).