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

C9H14O3 — CID 21251770

IUPACmethyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCOC(=O)C1CCC2(C)OC2C1
InChIInChI=1S/C9H14O3/c1-9-4-3-6(8(10)11-2)5-7(9)12-9/h6-7H,3-5H2,1-2H3
InChIKeyGOURYLUXGBHOJH-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.12
Rot. Bonds1

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

methyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 21251770) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is methyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID21251770
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namemethyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCOC(=O)C1CCC2(C)OC2C1
InChIInChI=1S/C9H14O3/c1-9-4-3-6(8(10)11-2)5-7(9)12-9/h6-7H,3-5H2,1-2H3
InChIKeyGOURYLUXGBHOJH-UHFFFAOYSA-N
XLogP1.12
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.12
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 methyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of methyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 21251770) is methyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for methyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for methyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is COC(=O)C1CCC2(C)OC2C1.
What is the InChIKey of methyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is GOURYLUXGBHOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-9-4-3-6(8(10)11-2)5-7(9)12-9/h6-7H,3-5H2,1-2H3.
What are the key properties of methyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
methyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 170.21 g/mol, XLogP of 1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 21251770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).