2-(2-methylbutyl)-7-oxabicyclo[4.1.0]heptane

C11H20O — CID 131972311

IUPAC2-(2-methylbutyl)-7-oxabicyclo[4.1.0]heptane
SMILESCCC(C)CC1CCCC2OC12
InChIInChI=1S/C11H20O/c1-3-8(2)7-9-5-4-6-10-11(9)12-10/h8-11H,3-7H2,1-2H3
InChIKeyMTMYYERYNVLLPD-UHFFFAOYSA-N
MW168.28 g/mol
LogP2.99
Rot. Bonds3

About 2-(2-methylbutyl)-7-oxabicyclo[4.1.0]heptane

2-(2-methylbutyl)-7-oxabicyclo[4.1.0]heptane (PubChem CID 131972311) has the molecular formula C11H20O and a molecular weight of 168.28 g/mol. Its IUPAC name is 2-(2-methylbutyl)-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name2-(2-methylbutyl)-7-oxabicyclo[4.1.0]heptane
PubChem CID131972311
Molecular FormulaC11H20O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Name2-(2-methylbutyl)-7-oxabicyclo[4.1.0]heptane
SMILESCCC(C)CC1CCCC2OC12
InChIInChI=1S/C11H20O/c1-3-8(2)7-9-5-4-6-10-11(9)12-10/h8-11H,3-7H2,1-2H3
InChIKeyMTMYYERYNVLLPD-UHFFFAOYSA-N
XLogP2.99
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 52.99
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutyl)-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 2-(2-methylbutyl)-7-oxabicyclo[4.1.0]heptane (CID 131972311) is 2-(2-methylbutyl)-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 2-(2-methylbutyl)-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 2-(2-methylbutyl)-7-oxabicyclo[4.1.0]heptane is CCC(C)CC1CCCC2OC12.
What is the InChIKey of 2-(2-methylbutyl)-7-oxabicyclo[4.1.0]heptane?
The InChIKey is MTMYYERYNVLLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O/c1-3-8(2)7-9-5-4-6-10-11(9)12-10/h8-11H,3-7H2,1-2H3.
What are the key properties of 2-(2-methylbutyl)-7-oxabicyclo[4.1.0]heptane?
2-(2-methylbutyl)-7-oxabicyclo[4.1.0]heptane has a molecular weight of 168.28 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutyl)-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 131972311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).