4,6-ditert-butyl-2-oxopyran-3-carbaldehyde

C14H20O3 — CID 12716455

IUPAC4,6-ditert-butyl-2-oxopyran-3-carbaldehyde
SMILESCC(C)(C)c1cc(C(C)(C)C)c(C=O)c(=O)o1
InChIInChI=1S/C14H20O3/c1-13(2,3)10-7-11(14(4,5)6)17-12(16)9(10)8-15/h7-8H,1-6H3
InChIKeyJRZKVGZDGCPMCC-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.05
Rot. Bonds1

About 4,6-ditert-butyl-2-oxopyran-3-carbaldehyde

4,6-ditert-butyl-2-oxopyran-3-carbaldehyde (PubChem CID 12716455) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 4,6-ditert-butyl-2-oxopyran-3-carbaldehyde.

Molecular Properties

Compound Name4,6-ditert-butyl-2-oxopyran-3-carbaldehyde
PubChem CID12716455
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name4,6-ditert-butyl-2-oxopyran-3-carbaldehyde
SMILESCC(C)(C)c1cc(C(C)(C)C)c(C=O)c(=O)o1
InChIInChI=1S/C14H20O3/c1-13(2,3)10-7-11(14(4,5)6)17-12(16)9(10)8-15/h7-8H,1-6H3
InChIKeyJRZKVGZDGCPMCC-UHFFFAOYSA-N
XLogP3.05
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-ditert-butyl-2-oxopyran-3-carbaldehyde?
The IUPAC name of 4,6-ditert-butyl-2-oxopyran-3-carbaldehyde (CID 12716455) is 4,6-ditert-butyl-2-oxopyran-3-carbaldehyde.
What is the SMILES notation for 4,6-ditert-butyl-2-oxopyran-3-carbaldehyde?
The canonical SMILES for 4,6-ditert-butyl-2-oxopyran-3-carbaldehyde is CC(C)(C)c1cc(C(C)(C)C)c(C=O)c(=O)o1.
What is the InChIKey of 4,6-ditert-butyl-2-oxopyran-3-carbaldehyde?
The InChIKey is JRZKVGZDGCPMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-13(2,3)10-7-11(14(4,5)6)17-12(16)9(10)8-15/h7-8H,1-6H3.
What are the key properties of 4,6-ditert-butyl-2-oxopyran-3-carbaldehyde?
4,6-ditert-butyl-2-oxopyran-3-carbaldehyde has a molecular weight of 236.31 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-ditert-butyl-2-oxopyran-3-carbaldehyde is sourced from PubChem (CID 12716455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).