6-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde

C8H8O2 — CID 140983101

IUPAC6-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
SMILESCC12C=CC=CC1(C=O)O2
InChIInChI=1S/C8H8O2/c1-7-4-2-3-5-8(7,6-9)10-7/h2-6H,1H3
InChIKeyQFCYOBFOBDGLBD-UHFFFAOYSA-N
MW136.15 g/mol
LogP0.84
Rot. Bonds1

About 6-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde

6-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde (PubChem CID 140983101) has the molecular formula C8H8O2 and a molecular weight of 136.15 g/mol. Its IUPAC name is 6-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name6-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
PubChem CID140983101
Molecular FormulaC8H8O2
Molecular Weight136.15 g/mol
Exact Mass136.05
IUPAC Name6-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
SMILESCC12C=CC=CC1(C=O)O2
InChIInChI=1S/C8H8O2/c1-7-4-2-3-5-8(7,6-9)10-7/h2-6H,1H3
InChIKeyQFCYOBFOBDGLBD-UHFFFAOYSA-N
XLogP0.84
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde?
The IUPAC name of 6-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde (CID 140983101) is 6-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 6-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde?
The canonical SMILES for 6-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde is CC12C=CC=CC1(C=O)O2.
What is the InChIKey of 6-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde?
The InChIKey is QFCYOBFOBDGLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2/c1-7-4-2-3-5-8(7,6-9)10-7/h2-6H,1H3.
What are the key properties of 6-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde?
6-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde has a molecular weight of 136.15 g/mol, XLogP of 0.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 140983101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).