1-methyl-4-(propoxymethyl)-7-oxabicyclo[4.1.0]heptane

C11H20O2 — CID 59735557

IUPAC1-methyl-4-(propoxymethyl)-7-oxabicyclo[4.1.0]heptane
SMILESCCCOCC1CCC2(C)OC2C1
InChIInChI=1S/C11H20O2/c1-3-6-12-8-9-4-5-11(2)10(7-9)13-11/h9-10H,3-8H2,1-2H3
InChIKeyTYQVDJBZPDVUDL-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.37
Rot. Bonds4

About 1-methyl-4-(propoxymethyl)-7-oxabicyclo[4.1.0]heptane

1-methyl-4-(propoxymethyl)-7-oxabicyclo[4.1.0]heptane (PubChem CID 59735557) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 1-methyl-4-(propoxymethyl)-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name1-methyl-4-(propoxymethyl)-7-oxabicyclo[4.1.0]heptane
PubChem CID59735557
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name1-methyl-4-(propoxymethyl)-7-oxabicyclo[4.1.0]heptane
SMILESCCCOCC1CCC2(C)OC2C1
InChIInChI=1S/C11H20O2/c1-3-6-12-8-9-4-5-11(2)10(7-9)13-11/h9-10H,3-8H2,1-2H3
InChIKeyTYQVDJBZPDVUDL-UHFFFAOYSA-N
XLogP2.37
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(propoxymethyl)-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 1-methyl-4-(propoxymethyl)-7-oxabicyclo[4.1.0]heptane (CID 59735557) is 1-methyl-4-(propoxymethyl)-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 1-methyl-4-(propoxymethyl)-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 1-methyl-4-(propoxymethyl)-7-oxabicyclo[4.1.0]heptane is CCCOCC1CCC2(C)OC2C1.
What is the InChIKey of 1-methyl-4-(propoxymethyl)-7-oxabicyclo[4.1.0]heptane?
The InChIKey is TYQVDJBZPDVUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-3-6-12-8-9-4-5-11(2)10(7-9)13-11/h9-10H,3-8H2,1-2H3.
What are the key properties of 1-methyl-4-(propoxymethyl)-7-oxabicyclo[4.1.0]heptane?
1-methyl-4-(propoxymethyl)-7-oxabicyclo[4.1.0]heptane has a molecular weight of 184.28 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(propoxymethyl)-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 59735557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).