3,6-ditert-butylpyridine-2-carbaldehyde

C14H21NO — CID 11063941

IUPAC3,6-ditert-butylpyridine-2-carbaldehyde
SMILESCC(C)(C)c1ccc(C(C)(C)C)c(C=O)n1
InChIInChI=1S/C14H21NO/c1-13(2,3)10-7-8-12(14(4,5)6)15-11(10)9-16/h7-9H,1-6H3
InChIKeyOLPPOMDBRBSYCI-UHFFFAOYSA-N
MW219.33 g/mol
LogP3.49
Rot. Bonds1

About 3,6-ditert-butylpyridine-2-carbaldehyde

3,6-ditert-butylpyridine-2-carbaldehyde (PubChem CID 11063941) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 3,6-ditert-butylpyridine-2-carbaldehyde.

Molecular Properties

Compound Name3,6-ditert-butylpyridine-2-carbaldehyde
PubChem CID11063941
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name3,6-ditert-butylpyridine-2-carbaldehyde
SMILESCC(C)(C)c1ccc(C(C)(C)C)c(C=O)n1
InChIInChI=1S/C14H21NO/c1-13(2,3)10-7-8-12(14(4,5)6)15-11(10)9-16/h7-9H,1-6H3
InChIKeyOLPPOMDBRBSYCI-UHFFFAOYSA-N
XLogP3.49
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.49
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 3,6-ditert-butylpyridine-2-carbaldehyde?
The IUPAC name of 3,6-ditert-butylpyridine-2-carbaldehyde (CID 11063941) is 3,6-ditert-butylpyridine-2-carbaldehyde.
What is the SMILES notation for 3,6-ditert-butylpyridine-2-carbaldehyde?
The canonical SMILES for 3,6-ditert-butylpyridine-2-carbaldehyde is CC(C)(C)c1ccc(C(C)(C)C)c(C=O)n1.
What is the InChIKey of 3,6-ditert-butylpyridine-2-carbaldehyde?
The InChIKey is OLPPOMDBRBSYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-13(2,3)10-7-8-12(14(4,5)6)15-11(10)9-16/h7-9H,1-6H3.
What are the key properties of 3,6-ditert-butylpyridine-2-carbaldehyde?
3,6-ditert-butylpyridine-2-carbaldehyde has a molecular weight of 219.33 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butylpyridine-2-carbaldehyde is sourced from PubChem (CID 11063941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).