1,3,5-trimethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene

C9H12O — CID 71361380

IUPAC1,3,5-trimethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILESCC1=CC2(C)OC2C(C)=C1
InChIInChI=1S/C9H12O/c1-6-4-7(2)8-9(3,5-6)10-8/h4-5,8H,1-3H3
InChIKeyJUTKCUHVAYRGBO-UHFFFAOYSA-N
MW136.19 g/mol
LogP2.05
Rot. Bonds

About 1,3,5-trimethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene

1,3,5-trimethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene (PubChem CID 71361380) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is 1,3,5-trimethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Name1,3,5-trimethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
PubChem CID71361380
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name1,3,5-trimethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILESCC1=CC2(C)OC2C(C)=C1
InChIInChI=1S/C9H12O/c1-6-4-7(2)8-9(3,5-6)10-8/h4-5,8H,1-3H3
InChIKeyJUTKCUHVAYRGBO-UHFFFAOYSA-N
XLogP2.05
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of 1,3,5-trimethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene (CID 71361380) is 1,3,5-trimethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for 1,3,5-trimethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for 1,3,5-trimethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene is CC1=CC2(C)OC2C(C)=C1.
What is the InChIKey of 1,3,5-trimethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is JUTKCUHVAYRGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O/c1-6-4-7(2)8-9(3,5-6)10-8/h4-5,8H,1-3H3.
What are the key properties of 1,3,5-trimethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene?
1,3,5-trimethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 136.19 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 71361380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).