1,4-dimethyl-7-oxabicyclo[2.2.1]hept-2-ene

C8H12O — CID 54124979

IUPAC1,4-dimethyl-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCC12C=CC(C)(CC1)O2
InChIInChI=1S/C8H12O/c1-7-3-5-8(2,9-7)6-4-7/h3,5H,4,6H2,1-2H3
InChIKeyNQHPMSLJHUYOBO-UHFFFAOYSA-N
MW124.18 g/mol
LogP1.88
Rot. Bonds

About 1,4-dimethyl-7-oxabicyclo[2.2.1]hept-2-ene

1,4-dimethyl-7-oxabicyclo[2.2.1]hept-2-ene (PubChem CID 54124979) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is 1,4-dimethyl-7-oxabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name1,4-dimethyl-7-oxabicyclo[2.2.1]hept-2-ene
PubChem CID54124979
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name1,4-dimethyl-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCC12C=CC(C)(CC1)O2
InChIInChI=1S/C8H12O/c1-7-3-5-8(2,9-7)6-4-7/h3,5H,4,6H2,1-2H3
InChIKeyNQHPMSLJHUYOBO-UHFFFAOYSA-N
XLogP1.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-2-ene?
The IUPAC name of 1,4-dimethyl-7-oxabicyclo[2.2.1]hept-2-ene (CID 54124979) is 1,4-dimethyl-7-oxabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 1,4-dimethyl-7-oxabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 1,4-dimethyl-7-oxabicyclo[2.2.1]hept-2-ene is CC12C=CC(C)(CC1)O2.
What is the InChIKey of 1,4-dimethyl-7-oxabicyclo[2.2.1]hept-2-ene?
The InChIKey is NQHPMSLJHUYOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O/c1-7-3-5-8(2,9-7)6-4-7/h3,5H,4,6H2,1-2H3.
What are the key properties of 1,4-dimethyl-7-oxabicyclo[2.2.1]hept-2-ene?
1,4-dimethyl-7-oxabicyclo[2.2.1]hept-2-ene has a molecular weight of 124.18 g/mol, XLogP of 1.88, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-7-oxabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 54124979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).