1,2,3,4,5,6-hexamethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene

C12H18O — CID 10535325

IUPAC1,2,3,4,5,6-hexamethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILESCC1=C(C)C2(C)OC2(C)C(C)=C1C
InChIInChI=1S/C12H18O/c1-7-8(2)10(4)12(6)11(5,13-12)9(7)3/h1-6H3
InChIKeyQJXKILXNZJAFDP-UHFFFAOYSA-N
MW178.27 g/mol
LogP3.22
Rot. Bonds

About 1,2,3,4,5,6-hexamethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene

1,2,3,4,5,6-hexamethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene (PubChem CID 10535325) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 1,2,3,4,5,6-hexamethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Name1,2,3,4,5,6-hexamethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
PubChem CID10535325
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name1,2,3,4,5,6-hexamethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILESCC1=C(C)C2(C)OC2(C)C(C)=C1C
InChIInChI=1S/C12H18O/c1-7-8(2)10(4)12(6)11(5,13-12)9(7)3/h1-6H3
InChIKeyQJXKILXNZJAFDP-UHFFFAOYSA-N
XLogP3.22
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.22
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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Related Compounds

2-(1,2-Dimethyl-1-propenyl)-2,3,3-trimethyloxirane
CID 13462254
6-(1,3-Dimethyl-buta-1,3-dienyl)-1,5,5-trimethyl-7-oxa-bicyclo[4.1.0]hept-2-ene
CID 5370850
1-Ethenyl-6-ethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
CID 87319658
1,6-Di(propan-2-yl)-7-oxabicyclo[4.1.0]hepta-2,4-diene
CID 88514840
Ethane;2,2,3-trimethyl-3-(3-methylbut-2-en-2-yl)oxirane
CID 91155325
2-Ethenyl-1,6-dimethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
CID 139822990
2-Ethyl-1,6-dimethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
CID 140067703
1,2,3,6-Tetramethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
CID 141020539
1,2,6-Trimethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
CID 141046407
1-Ethyl-2,6-dimethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
CID 141141711
1,6-Ditert-butyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
CID 152055242
1-Methyl-6-propyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
CID 153534527

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6-hexamethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of 1,2,3,4,5,6-hexamethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene (CID 10535325) is 1,2,3,4,5,6-hexamethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for 1,2,3,4,5,6-hexamethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for 1,2,3,4,5,6-hexamethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene is CC1=C(C)C2(C)OC2(C)C(C)=C1C.
What is the InChIKey of 1,2,3,4,5,6-hexamethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is QJXKILXNZJAFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-7-8(2)10(4)12(6)11(5,13-12)9(7)3/h1-6H3.
What are the key properties of 1,2,3,4,5,6-hexamethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene?
1,2,3,4,5,6-hexamethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 178.27 g/mol, XLogP of 3.22, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6-hexamethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 10535325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).