3-(4-methoxyphenyl)propanal

C10H12O2 — CID 11126607

IUPAC3-(4-methoxyphenyl)propanal
SMILESCOc1ccc(CCC=O)cc1
InChIInChI=1S/C10H12O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h4-8H,2-3H2,1H3
InChIKeyZOXCMZXXNOSBHU-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.83
Rot. Bonds4

About 3-(4-methoxyphenyl)propanal

3-(4-methoxyphenyl)propanal (PubChem CID 11126607) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)propanal.

Molecular Properties

Compound Name3-(4-methoxyphenyl)propanal
PubChem CID11126607
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name3-(4-methoxyphenyl)propanal
SMILESCOc1ccc(CCC=O)cc1
InChIInChI=1S/C10H12O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h4-8H,2-3H2,1H3
InChIKeyZOXCMZXXNOSBHU-UHFFFAOYSA-N
XLogP1.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4-methoxyphenyl)propanal?
The IUPAC name of 3-(4-methoxyphenyl)propanal (CID 11126607) is 3-(4-methoxyphenyl)propanal.
What is the SMILES notation for 3-(4-methoxyphenyl)propanal?
The canonical SMILES for 3-(4-methoxyphenyl)propanal is COc1ccc(CCC=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)propanal?
The InChIKey is ZOXCMZXXNOSBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h4-8H,2-3H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)propanal?
3-(4-methoxyphenyl)propanal has a molecular weight of 164.20 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)propanal is sourced from PubChem (CID 11126607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).