3-cyclohex-3-en-1-yl-7-oxabicyclo[4.1.0]heptane

C12H18O — CID 59281681

IUPAC3-cyclohex-3-en-1-yl-7-oxabicyclo[4.1.0]heptane
SMILESC1=CCC(C2CCC3OC3C2)CC1
InChIInChI=1S/C12H18O/c1-2-4-9(5-3-1)10-6-7-11-12(8-10)13-11/h1-2,9-12H,3-8H2
InChIKeyASUXKKGLXGZJSC-UHFFFAOYSA-N
MW178.28 g/mol
LogP2.91
Rot. Bonds1

About 3-cyclohex-3-en-1-yl-7-oxabicyclo[4.1.0]heptane

3-cyclohex-3-en-1-yl-7-oxabicyclo[4.1.0]heptane (PubChem CID 59281681) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is 3-cyclohex-3-en-1-yl-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-cyclohex-3-en-1-yl-7-oxabicyclo[4.1.0]heptane
PubChem CID59281681
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Name3-cyclohex-3-en-1-yl-7-oxabicyclo[4.1.0]heptane
SMILESC1=CCC(C2CCC3OC3C2)CC1
InChIInChI=1S/C12H18O/c1-2-4-9(5-3-1)10-6-7-11-12(8-10)13-11/h1-2,9-12H,3-8H2
InChIKeyASUXKKGLXGZJSC-UHFFFAOYSA-N
XLogP2.91
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohex-3-en-1-yl-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-cyclohex-3-en-1-yl-7-oxabicyclo[4.1.0]heptane (CID 59281681) is 3-cyclohex-3-en-1-yl-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-cyclohex-3-en-1-yl-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-cyclohex-3-en-1-yl-7-oxabicyclo[4.1.0]heptane is C1=CCC(C2CCC3OC3C2)CC1.
What is the InChIKey of 3-cyclohex-3-en-1-yl-7-oxabicyclo[4.1.0]heptane?
The InChIKey is ASUXKKGLXGZJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-2-4-9(5-3-1)10-6-7-11-12(8-10)13-11/h1-2,9-12H,3-8H2.
What are the key properties of 3-cyclohex-3-en-1-yl-7-oxabicyclo[4.1.0]heptane?
3-cyclohex-3-en-1-yl-7-oxabicyclo[4.1.0]heptane has a molecular weight of 178.28 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohex-3-en-1-yl-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 59281681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).