3-methoxybutyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate

C13H22O4 — CID 59735639

IUPAC3-methoxybutyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCOC(C)CCOC(=O)C1CCC2(C)OC2C1
InChIInChI=1S/C13H22O4/c1-9(15-3)5-7-16-12(14)10-4-6-13(2)11(8-10)17-13/h9-11H,4-8H2,1-3H3
InChIKeyFYIJZEYOXBTRNJ-UHFFFAOYSA-N
MW242.31 g/mol
LogP1.91
Rot. Bonds5

About 3-methoxybutyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate

3-methoxybutyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 59735639) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 3-methoxybutyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name3-methoxybutyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID59735639
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name3-methoxybutyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCOC(C)CCOC(=O)C1CCC2(C)OC2C1
InChIInChI=1S/C13H22O4/c1-9(15-3)5-7-16-12(14)10-4-6-13(2)11(8-10)17-13/h9-11H,4-8H2,1-3H3
InChIKeyFYIJZEYOXBTRNJ-UHFFFAOYSA-N
XLogP1.91
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-methoxybutyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of 3-methoxybutyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 59735639) is 3-methoxybutyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for 3-methoxybutyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for 3-methoxybutyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is COC(C)CCOC(=O)C1CCC2(C)OC2C1.
What is the InChIKey of 3-methoxybutyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is FYIJZEYOXBTRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-9(15-3)5-7-16-12(14)10-4-6-13(2)11(8-10)17-13/h9-11H,4-8H2,1-3H3.
What are the key properties of 3-methoxybutyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
3-methoxybutyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 242.31 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxybutyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 59735639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).