3,4-dimethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene

C8H10O — CID 71360592

IUPAC3,4-dimethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILESCC1=CC2OC2C=C1C
InChIInChI=1S/C8H10O/c1-5-3-7-8(9-7)4-6(5)2/h3-4,7-8H,1-2H3
InChIKeyHIMIQIMELDYHBZ-UHFFFAOYSA-N
MW122.17 g/mol
LogP1.66
Rot. Bonds

About 3,4-dimethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene

3,4-dimethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene (PubChem CID 71360592) has the molecular formula C8H10O and a molecular weight of 122.17 g/mol. Its IUPAC name is 3,4-dimethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Name3,4-dimethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
PubChem CID71360592
Molecular FormulaC8H10O
Molecular Weight122.17 g/mol
Exact Mass122.07
IUPAC Name3,4-dimethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILESCC1=CC2OC2C=C1C
InChIInChI=1S/C8H10O/c1-5-3-7-8(9-7)4-6(5)2/h3-4,7-8H,1-2H3
InChIKeyHIMIQIMELDYHBZ-UHFFFAOYSA-N
XLogP1.66
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.17
LogP ≤ 51.66
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 3,4-dimethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of 3,4-dimethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene (CID 71360592) is 3,4-dimethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for 3,4-dimethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for 3,4-dimethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene is CC1=CC2OC2C=C1C.
What is the InChIKey of 3,4-dimethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is HIMIQIMELDYHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O/c1-5-3-7-8(9-7)4-6(5)2/h3-4,7-8H,1-2H3.
What are the key properties of 3,4-dimethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene?
3,4-dimethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 122.17 g/mol, XLogP of 1.66, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 71360592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).