1-methyl-4-(oxan-2-yloxy)-7-oxabicyclo[4.1.0]heptane

C12H20O3 — CID 121001591

IUPAC1-methyl-4-(oxan-2-yloxy)-7-oxabicyclo[4.1.0]heptane
SMILESCC12CCC(OC3CCCCO3)CC1O2
InChIInChI=1S/C12H20O3/c1-12-6-5-9(8-10(12)15-12)14-11-4-2-3-7-13-11/h9-11H,2-8H2,1H3
InChIKeyFHVZNVHFGLVVDB-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.24
Rot. Bonds2

About 1-methyl-4-(oxan-2-yloxy)-7-oxabicyclo[4.1.0]heptane

1-methyl-4-(oxan-2-yloxy)-7-oxabicyclo[4.1.0]heptane (PubChem CID 121001591) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 1-methyl-4-(oxan-2-yloxy)-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name1-methyl-4-(oxan-2-yloxy)-7-oxabicyclo[4.1.0]heptane
PubChem CID121001591
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name1-methyl-4-(oxan-2-yloxy)-7-oxabicyclo[4.1.0]heptane
SMILESCC12CCC(OC3CCCCO3)CC1O2
InChIInChI=1S/C12H20O3/c1-12-6-5-9(8-10(12)15-12)14-11-4-2-3-7-13-11/h9-11H,2-8H2,1H3
InChIKeyFHVZNVHFGLVVDB-UHFFFAOYSA-N
XLogP2.24
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-methyl-4-(oxan-2-yloxy)-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 1-methyl-4-(oxan-2-yloxy)-7-oxabicyclo[4.1.0]heptane (CID 121001591) is 1-methyl-4-(oxan-2-yloxy)-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 1-methyl-4-(oxan-2-yloxy)-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 1-methyl-4-(oxan-2-yloxy)-7-oxabicyclo[4.1.0]heptane is CC12CCC(OC3CCCCO3)CC1O2.
What is the InChIKey of 1-methyl-4-(oxan-2-yloxy)-7-oxabicyclo[4.1.0]heptane?
The InChIKey is FHVZNVHFGLVVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-12-6-5-9(8-10(12)15-12)14-11-4-2-3-7-13-11/h9-11H,2-8H2,1H3.
What are the key properties of 1-methyl-4-(oxan-2-yloxy)-7-oxabicyclo[4.1.0]heptane?
1-methyl-4-(oxan-2-yloxy)-7-oxabicyclo[4.1.0]heptane has a molecular weight of 212.29 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(oxan-2-yloxy)-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 121001591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).