6-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbaldehyde

C9H10O3 — CID 12657751

IUPAC6-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbaldehyde
SMILESCC1(C=O)CC2OC1C=CC2=O
InChIInChI=1S/C9H10O3/c1-9(5-10)4-7-6(11)2-3-8(9)12-7/h2-3,5,7-8H,4H2,1H3
InChIKeyYOYKRTAUZXNPGC-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.49
Rot. Bonds1

About 6-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbaldehyde

6-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbaldehyde (PubChem CID 12657751) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 6-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbaldehyde.

Molecular Properties

Compound Name6-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbaldehyde
PubChem CID12657751
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name6-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbaldehyde
SMILESCC1(C=O)CC2OC1C=CC2=O
InChIInChI=1S/C9H10O3/c1-9(5-10)4-7-6(11)2-3-8(9)12-7/h2-3,5,7-8H,4H2,1H3
InChIKeyYOYKRTAUZXNPGC-UHFFFAOYSA-N
XLogP0.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.49
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-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbaldehyde?
The IUPAC name of 6-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbaldehyde (CID 12657751) is 6-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbaldehyde.
What is the SMILES notation for 6-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbaldehyde?
The canonical SMILES for 6-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbaldehyde is CC1(C=O)CC2OC1C=CC2=O.
What is the InChIKey of 6-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbaldehyde?
The InChIKey is YOYKRTAUZXNPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-9(5-10)4-7-6(11)2-3-8(9)12-7/h2-3,5,7-8H,4H2,1H3.
What are the key properties of 6-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbaldehyde?
6-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbaldehyde has a molecular weight of 166.18 g/mol, XLogP of 0.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbaldehyde is sourced from PubChem (CID 12657751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).