6-methoxy-1,2,2-trimethyl-8-oxospiro[2.5]octa-4,6-diene-5-carbaldehyde

C13H16O3 — CID 135040167

IUPAC6-methoxy-1,2,2-trimethyl-8-oxospiro[2.5]octa-4,6-diene-5-carbaldehyde
SMILESCOC1=CC(=O)C2(C=C1C=O)C(C)C2(C)C
InChIInChI=1S/C13H16O3/c1-8-12(2,3)13(8)6-9(7-14)10(16-4)5-11(13)15/h5-8H,1-4H3
InChIKeyJMXNUBVMLWUTAQ-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.89
Rot. Bonds2

About 6-methoxy-1,2,2-trimethyl-8-oxospiro[2.5]octa-4,6-diene-5-carbaldehyde

6-methoxy-1,2,2-trimethyl-8-oxospiro[2.5]octa-4,6-diene-5-carbaldehyde (PubChem CID 135040167) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 6-methoxy-1,2,2-trimethyl-8-oxospiro[2.5]octa-4,6-diene-5-carbaldehyde.

Molecular Properties

Compound Name6-methoxy-1,2,2-trimethyl-8-oxospiro[2.5]octa-4,6-diene-5-carbaldehyde
PubChem CID135040167
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name6-methoxy-1,2,2-trimethyl-8-oxospiro[2.5]octa-4,6-diene-5-carbaldehyde
SMILESCOC1=CC(=O)C2(C=C1C=O)C(C)C2(C)C
InChIInChI=1S/C13H16O3/c1-8-12(2,3)13(8)6-9(7-14)10(16-4)5-11(13)15/h5-8H,1-4H3
InChIKeyJMXNUBVMLWUTAQ-UHFFFAOYSA-N
XLogP1.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.89
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 6-methoxy-1,2,2-trimethyl-8-oxospiro[2.5]octa-4,6-diene-5-carbaldehyde?
The IUPAC name of 6-methoxy-1,2,2-trimethyl-8-oxospiro[2.5]octa-4,6-diene-5-carbaldehyde (CID 135040167) is 6-methoxy-1,2,2-trimethyl-8-oxospiro[2.5]octa-4,6-diene-5-carbaldehyde.
What is the SMILES notation for 6-methoxy-1,2,2-trimethyl-8-oxospiro[2.5]octa-4,6-diene-5-carbaldehyde?
The canonical SMILES for 6-methoxy-1,2,2-trimethyl-8-oxospiro[2.5]octa-4,6-diene-5-carbaldehyde is COC1=CC(=O)C2(C=C1C=O)C(C)C2(C)C.
What is the InChIKey of 6-methoxy-1,2,2-trimethyl-8-oxospiro[2.5]octa-4,6-diene-5-carbaldehyde?
The InChIKey is JMXNUBVMLWUTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-8-12(2,3)13(8)6-9(7-14)10(16-4)5-11(13)15/h5-8H,1-4H3.
What are the key properties of 6-methoxy-1,2,2-trimethyl-8-oxospiro[2.5]octa-4,6-diene-5-carbaldehyde?
6-methoxy-1,2,2-trimethyl-8-oxospiro[2.5]octa-4,6-diene-5-carbaldehyde has a molecular weight of 220.27 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1,2,2-trimethyl-8-oxospiro[2.5]octa-4,6-diene-5-carbaldehyde is sourced from PubChem (CID 135040167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).