ethane;2-methylpropane;8-oxabicyclo[5.1.0]octane

C13H28O — CID 159343049

IUPACethane;2-methylpropane;8-oxabicyclo[5.1.0]octane
SMILESC1CCC2OC2CC1.CC.CC(C)C
InChIInChI=1S/C7H12O.C4H10.C2H6/c1-2-4-6-7(8-6)5-3-1;1-4(2)3;1-2/h6-7H,1-5H2;4H,1-3H3;1-2H3
InChIKeyLGJJBTFPUAJFIN-UHFFFAOYSA-N
MW200.37 g/mol
LogP4.41
Rot. Bonds

About ethane;2-methylpropane;8-oxabicyclo[5.1.0]octane

ethane;2-methylpropane;8-oxabicyclo[5.1.0]octane (PubChem CID 159343049) has the molecular formula C13H28O and a molecular weight of 200.37 g/mol. Its IUPAC name is ethane;2-methylpropane;8-oxabicyclo[5.1.0]octane.

Molecular Properties

Compound Nameethane;2-methylpropane;8-oxabicyclo[5.1.0]octane
PubChem CID159343049
Molecular FormulaC13H28O
Molecular Weight200.37 g/mol
Exact Mass200.21
IUPAC Nameethane;2-methylpropane;8-oxabicyclo[5.1.0]octane
SMILESC1CCC2OC2CC1.CC.CC(C)C
InChIInChI=1S/C7H12O.C4H10.C2H6/c1-2-4-6-7(8-6)5-3-1;1-4(2)3;1-2/h6-7H,1-5H2;4H,1-3H3;1-2H3
InChIKeyLGJJBTFPUAJFIN-UHFFFAOYSA-N
XLogP4.41
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.37
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;7-oxabicyclo[4.1.0]heptane
CID 91307792
(6R)-7,15-dioxatricyclo[12.1.0.06,8]pentadecane
CID 122419523
25-oxabicyclo[22.1.0]pentacosane
CID 156633217
7,15-dioxatricyclo[12.1.0.06,8]pentadecane
CID 88907444
(1S,6R)-7-oxabicyclo[4.1.0]heptane
CID 637978
2-propan-2-yl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxole
CID 177293546
sodium;hydride;7-oxabicyclo[4.1.0]heptane
CID 173104764
7-oxabicyclo[4.1.0]heptane;oxirane
CID 131984165
(1S,4S,6R,10R)-5,11-dioxatricyclo[8.1.0.04,6]undecane
CID 7098824
5,11-dioxatricyclo[8.1.0.04,6]undecane
CID 3319750
ethane;methane;propan-2-ylcyclohexane
CID 169430642
1,4-dioxane;7-oxabicyclo[4.1.0]heptane
CID 174406152

Frequently Asked Questions

What is the IUPAC name of ethane;2-methylpropane;8-oxabicyclo[5.1.0]octane?
The IUPAC name of ethane;2-methylpropane;8-oxabicyclo[5.1.0]octane (CID 159343049) is ethane;2-methylpropane;8-oxabicyclo[5.1.0]octane.
What is the SMILES notation for ethane;2-methylpropane;8-oxabicyclo[5.1.0]octane?
The canonical SMILES for ethane;2-methylpropane;8-oxabicyclo[5.1.0]octane is C1CCC2OC2CC1.CC.CC(C)C.
What is the InChIKey of ethane;2-methylpropane;8-oxabicyclo[5.1.0]octane?
The InChIKey is LGJJBTFPUAJFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O.C4H10.C2H6/c1-2-4-6-7(8-6)5-3-1;1-4(2)3;1-2/h6-7H,1-5H2;4H,1-3H3;1-2H3.
What are the key properties of ethane;2-methylpropane;8-oxabicyclo[5.1.0]octane?
ethane;2-methylpropane;8-oxabicyclo[5.1.0]octane has a molecular weight of 200.37 g/mol, XLogP of 4.41, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylpropane;8-oxabicyclo[5.1.0]octane is sourced from PubChem (CID 159343049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).