4-methoxy-2,3,6-trimethylbenzaldehyde

C11H14O2 — CID 824142

IUPAC4-methoxy-2,3,6-trimethylbenzaldehyde
SMILESCOc1cc(C)c(C=O)c(C)c1C
InChIInChI=1S/C11H14O2/c1-7-5-11(13-4)9(3)8(2)10(7)6-12/h5-6H,1-4H3
InChIKeyBTOFIDLWQJCUJG-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.43
Rot. Bonds2

About 4-methoxy-2,3,6-trimethylbenzaldehyde

4-methoxy-2,3,6-trimethylbenzaldehyde (PubChem CID 824142) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 4-methoxy-2,3,6-trimethylbenzaldehyde.

Molecular Properties

Compound Name4-methoxy-2,3,6-trimethylbenzaldehyde
PubChem CID824142
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name4-methoxy-2,3,6-trimethylbenzaldehyde
SMILESCOc1cc(C)c(C=O)c(C)c1C
InChIInChI=1S/C11H14O2/c1-7-5-11(13-4)9(3)8(2)10(7)6-12/h5-6H,1-4H3
InChIKeyBTOFIDLWQJCUJG-UHFFFAOYSA-N
XLogP2.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.43
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 4-methoxy-2,3,6-trimethylbenzaldehyde?
The IUPAC name of 4-methoxy-2,3,6-trimethylbenzaldehyde (CID 824142) is 4-methoxy-2,3,6-trimethylbenzaldehyde.
What is the SMILES notation for 4-methoxy-2,3,6-trimethylbenzaldehyde?
The canonical SMILES for 4-methoxy-2,3,6-trimethylbenzaldehyde is COc1cc(C)c(C=O)c(C)c1C.
What is the InChIKey of 4-methoxy-2,3,6-trimethylbenzaldehyde?
The InChIKey is BTOFIDLWQJCUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-7-5-11(13-4)9(3)8(2)10(7)6-12/h5-6H,1-4H3.
What are the key properties of 4-methoxy-2,3,6-trimethylbenzaldehyde?
4-methoxy-2,3,6-trimethylbenzaldehyde has a molecular weight of 178.23 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2,3,6-trimethylbenzaldehyde is sourced from PubChem (CID 824142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).