3-methoxybenzaldehyde

C8H8O2 — CID 11569

IUPAC3-methoxybenzaldehyde
SMILESCOc1cccc(C=O)c1
InChIInChI=1S/C8H8O2/c1-10-8-4-2-3-7(5-8)6-9/h2-6H,1H3
InChIKeyWMPDAIZRQDCGFH-UHFFFAOYSA-N
MW136.15 g/mol
LogP1.51
Rot. Bonds2

About 3-methoxybenzaldehyde

3-methoxybenzaldehyde (PubChem CID 11569) has the molecular formula C8H8O2 and a molecular weight of 136.15 g/mol. Its IUPAC name is 3-methoxybenzaldehyde.

Molecular Properties

Compound Name3-methoxybenzaldehyde
PubChem CID11569
Molecular FormulaC8H8O2
Molecular Weight136.15 g/mol
Exact Mass136.05
IUPAC Name3-methoxybenzaldehyde
SMILESCOc1cccc(C=O)c1
InChIInChI=1S/C8H8O2/c1-10-8-4-2-3-7(5-8)6-9/h2-6H,1H3
InChIKeyWMPDAIZRQDCGFH-UHFFFAOYSA-N
XLogP1.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 51.51
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-methoxybenzaldehyde?
The IUPAC name of 3-methoxybenzaldehyde (CID 11569) is 3-methoxybenzaldehyde.
What is the SMILES notation for 3-methoxybenzaldehyde?
The canonical SMILES for 3-methoxybenzaldehyde is COc1cccc(C=O)c1.
What is the InChIKey of 3-methoxybenzaldehyde?
The InChIKey is WMPDAIZRQDCGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2/c1-10-8-4-2-3-7(5-8)6-9/h2-6H,1H3.
What are the key properties of 3-methoxybenzaldehyde?
3-methoxybenzaldehyde has a molecular weight of 136.15 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxybenzaldehyde is sourced from PubChem (CID 11569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).