2-(4-methoxyphenyl)propanedial

C10H10O3 — CID 3849370

IUPAC2-(4-methoxyphenyl)propanedial
SMILESCOc1ccc(C(C=O)C=O)cc1
InChIInChI=1S/C10H10O3/c1-13-10-4-2-8(3-5-10)9(6-11)7-12/h2-7,9H,1H3
InChIKeySXPCHOYAUFFORX-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.18
Rot. Bonds4

About 2-(4-methoxyphenyl)propanedial

2-(4-methoxyphenyl)propanedial (PubChem CID 3849370) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)propanedial.

Molecular Properties

Compound Name2-(4-methoxyphenyl)propanedial
PubChem CID3849370
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name2-(4-methoxyphenyl)propanedial
SMILESCOc1ccc(C(C=O)C=O)cc1
InChIInChI=1S/C10H10O3/c1-13-10-4-2-8(3-5-10)9(6-11)7-12/h2-7,9H,1H3
InChIKeySXPCHOYAUFFORX-UHFFFAOYSA-N
XLogP1.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)propanedial?
The IUPAC name of 2-(4-methoxyphenyl)propanedial (CID 3849370) is 2-(4-methoxyphenyl)propanedial.
What is the SMILES notation for 2-(4-methoxyphenyl)propanedial?
The canonical SMILES for 2-(4-methoxyphenyl)propanedial is COc1ccc(C(C=O)C=O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)propanedial?
The InChIKey is SXPCHOYAUFFORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3/c1-13-10-4-2-8(3-5-10)9(6-11)7-12/h2-7,9H,1H3.
What are the key properties of 2-(4-methoxyphenyl)propanedial?
2-(4-methoxyphenyl)propanedial has a molecular weight of 178.19 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)propanedial is sourced from PubChem (CID 3849370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).