5-methyl-2-oxabicyclo[2.2.1]hept-5-ene

C7H10O — CID 22020033

IUPAC5-methyl-2-oxabicyclo[2.2.1]hept-5-ene
SMILESCC1=CC2CC1CO2
InChIInChI=1S/C7H10O/c1-5-2-7-3-6(5)4-8-7/h2,6-7H,3-4H2,1H3
InChIKeyVZDMATRJRULDNS-UHFFFAOYSA-N
MW110.16 g/mol
LogP1.35
Rot. Bonds

About 5-methyl-2-oxabicyclo[2.2.1]hept-5-ene

5-methyl-2-oxabicyclo[2.2.1]hept-5-ene (PubChem CID 22020033) has the molecular formula C7H10O and a molecular weight of 110.16 g/mol. Its IUPAC name is 5-methyl-2-oxabicyclo[2.2.1]hept-5-ene.

Molecular Properties

Compound Name5-methyl-2-oxabicyclo[2.2.1]hept-5-ene
PubChem CID22020033
Molecular FormulaC7H10O
Molecular Weight110.16 g/mol
Exact Mass110.07
IUPAC Name5-methyl-2-oxabicyclo[2.2.1]hept-5-ene
SMILESCC1=CC2CC1CO2
InChIInChI=1S/C7H10O/c1-5-2-7-3-6(5)4-8-7/h2,6-7H,3-4H2,1H3
InChIKeyVZDMATRJRULDNS-UHFFFAOYSA-N
XLogP1.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.16
LogP ≤ 51.35
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 5-methyl-2-oxabicyclo[2.2.1]hept-5-ene?
The IUPAC name of 5-methyl-2-oxabicyclo[2.2.1]hept-5-ene (CID 22020033) is 5-methyl-2-oxabicyclo[2.2.1]hept-5-ene.
What is the SMILES notation for 5-methyl-2-oxabicyclo[2.2.1]hept-5-ene?
The canonical SMILES for 5-methyl-2-oxabicyclo[2.2.1]hept-5-ene is CC1=CC2CC1CO2.
What is the InChIKey of 5-methyl-2-oxabicyclo[2.2.1]hept-5-ene?
The InChIKey is VZDMATRJRULDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O/c1-5-2-7-3-6(5)4-8-7/h2,6-7H,3-4H2,1H3.
What are the key properties of 5-methyl-2-oxabicyclo[2.2.1]hept-5-ene?
5-methyl-2-oxabicyclo[2.2.1]hept-5-ene has a molecular weight of 110.16 g/mol, XLogP of 1.35, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-oxabicyclo[2.2.1]hept-5-ene is sourced from PubChem (CID 22020033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).