2,3,6-trimethylbenzaldehyde

C10H12O — CID 10236014

IUPAC2,3,6-trimethylbenzaldehyde
SMILESCc1ccc(C)c(C=O)c1C
InChIInChI=1S/C10H12O/c1-7-4-5-8(2)10(6-11)9(7)3/h4-6H,1-3H3
InChIKeyNHMDCMLCZRILTI-UHFFFAOYSA-N
MW148.20 g/mol
LogP2.42
Rot. Bonds1

About 2,3,6-trimethylbenzaldehyde

2,3,6-trimethylbenzaldehyde (PubChem CID 10236014) has the molecular formula C10H12O and a molecular weight of 148.20 g/mol. Its IUPAC name is 2,3,6-trimethylbenzaldehyde.

Molecular Properties

Compound Name2,3,6-trimethylbenzaldehyde
PubChem CID10236014
Molecular FormulaC10H12O
Molecular Weight148.20 g/mol
Exact Mass148.09
IUPAC Name2,3,6-trimethylbenzaldehyde
SMILESCc1ccc(C)c(C=O)c1C
InChIInChI=1S/C10H12O/c1-7-4-5-8(2)10(6-11)9(7)3/h4-6H,1-3H3
InChIKeyNHMDCMLCZRILTI-UHFFFAOYSA-N
XLogP2.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.20
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,6-trimethylbenzaldehyde?
The IUPAC name of 2,3,6-trimethylbenzaldehyde (CID 10236014) is 2,3,6-trimethylbenzaldehyde.
What is the SMILES notation for 2,3,6-trimethylbenzaldehyde?
The canonical SMILES for 2,3,6-trimethylbenzaldehyde is Cc1ccc(C)c(C=O)c1C.
What is the InChIKey of 2,3,6-trimethylbenzaldehyde?
The InChIKey is NHMDCMLCZRILTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O/c1-7-4-5-8(2)10(6-11)9(7)3/h4-6H,1-3H3.
What are the key properties of 2,3,6-trimethylbenzaldehyde?
2,3,6-trimethylbenzaldehyde has a molecular weight of 148.20 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trimethylbenzaldehyde is sourced from PubChem (CID 10236014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).