2-(4-methoxyphenyl)butanal

C11H14O2 — CID 19939354

IUPAC2-(4-methoxyphenyl)butanal
SMILESCCC(C=O)c1ccc(OC)cc1
InChIInChI=1S/C11H14O2/c1-3-9(8-12)10-4-6-11(13-2)7-5-10/h4-9H,3H2,1-2H3
InChIKeyGPULQHOSWTWAIQ-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.39
Rot. Bonds4

About 2-(4-methoxyphenyl)butanal

2-(4-methoxyphenyl)butanal (PubChem CID 19939354) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)butanal.

Molecular Properties

Compound Name2-(4-methoxyphenyl)butanal
PubChem CID19939354
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name2-(4-methoxyphenyl)butanal
SMILESCCC(C=O)c1ccc(OC)cc1
InChIInChI=1S/C11H14O2/c1-3-9(8-12)10-4-6-11(13-2)7-5-10/h4-9H,3H2,1-2H3
InChIKeyGPULQHOSWTWAIQ-UHFFFAOYSA-N
XLogP2.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.39
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 2-(4-methoxyphenyl)butanal?
The IUPAC name of 2-(4-methoxyphenyl)butanal (CID 19939354) is 2-(4-methoxyphenyl)butanal.
What is the SMILES notation for 2-(4-methoxyphenyl)butanal?
The canonical SMILES for 2-(4-methoxyphenyl)butanal is CCC(C=O)c1ccc(OC)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)butanal?
The InChIKey is GPULQHOSWTWAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-3-9(8-12)10-4-6-11(13-2)7-5-10/h4-9H,3H2,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)butanal?
2-(4-methoxyphenyl)butanal has a molecular weight of 178.23 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)butanal is sourced from PubChem (CID 19939354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).