3-(3,4-dimethoxyphenyl)propanal

C11H14O3 — CID 10921406

IUPAC3-(3,4-dimethoxyphenyl)propanal
SMILESCOc1ccc(CCC=O)cc1OC
InChIInChI=1S/C11H14O3/c1-13-10-6-5-9(4-3-7-12)8-11(10)14-2/h5-8H,3-4H2,1-2H3
InChIKeyPAYWTSIBCDFXGE-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.84
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)propanal

3-(3,4-dimethoxyphenyl)propanal (PubChem CID 10921406) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)propanal.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)propanal
PubChem CID10921406
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name3-(3,4-dimethoxyphenyl)propanal
SMILESCOc1ccc(CCC=O)cc1OC
InChIInChI=1S/C11H14O3/c1-13-10-6-5-9(4-3-7-12)8-11(10)14-2/h5-8H,3-4H2,1-2H3
InChIKeyPAYWTSIBCDFXGE-UHFFFAOYSA-N
XLogP1.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)propanal?
The IUPAC name of 3-(3,4-dimethoxyphenyl)propanal (CID 10921406) is 3-(3,4-dimethoxyphenyl)propanal.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)propanal?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)propanal is COc1ccc(CCC=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)propanal?
The InChIKey is PAYWTSIBCDFXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-13-10-6-5-9(4-3-7-12)8-11(10)14-2/h5-8H,3-4H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)propanal?
3-(3,4-dimethoxyphenyl)propanal has a molecular weight of 194.23 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)propanal is sourced from PubChem (CID 10921406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).