1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-one

C8H10O2 — CID 14424159

IUPAC1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-one
SMILESCC12C=CC(C)(O1)C(=O)C2
InChIInChI=1S/C8H10O2/c1-7-3-4-8(2,10-7)6(9)5-7/h3-4H,5H2,1-2H3
InChIKeyHPUHPNBGLKROHC-UHFFFAOYSA-N
MW138.17 g/mol
LogP1.06
Rot. Bonds

About 1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-one

1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-one (PubChem CID 14424159) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is 1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-one.

Molecular Properties

Compound Name1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-one
PubChem CID14424159
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-one
SMILESCC12C=CC(C)(O1)C(=O)C2
InChIInChI=1S/C8H10O2/c1-7-3-4-8(2,10-7)6(9)5-7/h3-4H,5H2,1-2H3
InChIKeyHPUHPNBGLKROHC-UHFFFAOYSA-N
XLogP1.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-one?
The IUPAC name of 1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-one (CID 14424159) is 1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-one.
What is the SMILES notation for 1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-one?
The canonical SMILES for 1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-one is CC12C=CC(C)(O1)C(=O)C2.
What is the InChIKey of 1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-one?
The InChIKey is HPUHPNBGLKROHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2/c1-7-3-4-8(2,10-7)6(9)5-7/h3-4H,5H2,1-2H3.
What are the key properties of 1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-one?
1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-one has a molecular weight of 138.17 g/mol, XLogP of 1.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-one is sourced from PubChem (CID 14424159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).