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

C7H8O — CID 134915431

IUPAC1-deuterio-4-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILES[2H]C12C=CC(C)=CC1O2
InChIInChI=1S/C7H8O/c1-5-2-3-6-7(4-5)8-6/h2-4,6-7H,1H3/i6D
InChIKeyDLKNDBSUYCTFKG-RAMDWTOOSA-N
MW109.15 g/mol
LogP1.27
Rot. Bonds

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

1-deuterio-4-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene (PubChem CID 134915431) has the molecular formula C7H8O and a molecular weight of 109.15 g/mol. Its IUPAC name is 1-deuterio-4-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Name1-deuterio-4-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
PubChem CID134915431
Molecular FormulaC7H8O
Molecular Weight109.15 g/mol
Exact Mass109.06
IUPAC Name1-deuterio-4-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILES[2H]C12C=CC(C)=CC1O2
InChIInChI=1S/C7H8O/c1-5-2-3-6-7(4-5)8-6/h2-4,6-7H,1H3/i6D
InChIKeyDLKNDBSUYCTFKG-RAMDWTOOSA-N
XLogP1.27
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.15
LogP ≤ 51.27
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-deuterio-4-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of 1-deuterio-4-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene (CID 134915431) is 1-deuterio-4-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for 1-deuterio-4-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for 1-deuterio-4-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene is [2H]C12C=CC(C)=CC1O2.
What is the InChIKey of 1-deuterio-4-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is DLKNDBSUYCTFKG-RAMDWTOOSA-N. The full InChI is InChI=1S/C7H8O/c1-5-2-3-6-7(4-5)8-6/h2-4,6-7H,1H3/i6D.
What are the key properties of 1-deuterio-4-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene?
1-deuterio-4-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 109.15 g/mol, XLogP of 1.27, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-deuterio-4-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 134915431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).