5-(3,3-dimethylbutylidene)-1-methyl-7-oxabicyclo[4.1.0]heptane

C13H22O — CID 71376772

IUPAC5-(3,3-dimethylbutylidene)-1-methyl-7-oxabicyclo[4.1.0]heptane
SMILESCC(C)(C)CC=C1CCCC2(C)OC12
InChIInChI=1S/C13H22O/c1-12(2,3)9-7-10-6-5-8-13(4)11(10)14-13/h7,11H,5-6,8-9H2,1-4H3
InChIKeyWLHSSLZVZWTWLM-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.69
Rot. Bonds1

About 5-(3,3-dimethylbutylidene)-1-methyl-7-oxabicyclo[4.1.0]heptane

5-(3,3-dimethylbutylidene)-1-methyl-7-oxabicyclo[4.1.0]heptane (PubChem CID 71376772) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 5-(3,3-dimethylbutylidene)-1-methyl-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name5-(3,3-dimethylbutylidene)-1-methyl-7-oxabicyclo[4.1.0]heptane
PubChem CID71376772
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name5-(3,3-dimethylbutylidene)-1-methyl-7-oxabicyclo[4.1.0]heptane
SMILESCC(C)(C)CC=C1CCCC2(C)OC12
InChIInChI=1S/C13H22O/c1-12(2,3)9-7-10-6-5-8-13(4)11(10)14-13/h7,11H,5-6,8-9H2,1-4H3
InChIKeyWLHSSLZVZWTWLM-UHFFFAOYSA-N
XLogP3.69
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.69
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 5-(3,3-dimethylbutylidene)-1-methyl-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 5-(3,3-dimethylbutylidene)-1-methyl-7-oxabicyclo[4.1.0]heptane (CID 71376772) is 5-(3,3-dimethylbutylidene)-1-methyl-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 5-(3,3-dimethylbutylidene)-1-methyl-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 5-(3,3-dimethylbutylidene)-1-methyl-7-oxabicyclo[4.1.0]heptane is CC(C)(C)CC=C1CCCC2(C)OC12.
What is the InChIKey of 5-(3,3-dimethylbutylidene)-1-methyl-7-oxabicyclo[4.1.0]heptane?
The InChIKey is WLHSSLZVZWTWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-12(2,3)9-7-10-6-5-8-13(4)11(10)14-13/h7,11H,5-6,8-9H2,1-4H3.
What are the key properties of 5-(3,3-dimethylbutylidene)-1-methyl-7-oxabicyclo[4.1.0]heptane?
5-(3,3-dimethylbutylidene)-1-methyl-7-oxabicyclo[4.1.0]heptane has a molecular weight of 194.32 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylbutylidene)-1-methyl-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 71376772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).