(6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl) acetate

C12H20O3 — CID 85239073

IUPAC(6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl) acetate
SMILESCC(=O)OC1C(C(C)C)CCC2(C)OC12
InChIInChI=1S/C12H20O3/c1-7(2)9-5-6-12(4)11(15-12)10(9)14-8(3)13/h7,9-11H,5-6H2,1-4H3
InChIKeySSOQZEPUQWJEIF-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.14
Rot. Bonds2

About (6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl) acetate

(6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl) acetate (PubChem CID 85239073) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl) acetate.

Molecular Properties

Compound Name(6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl) acetate
PubChem CID85239073
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl) acetate
SMILESCC(=O)OC1C(C(C)C)CCC2(C)OC12
InChIInChI=1S/C12H20O3/c1-7(2)9-5-6-12(4)11(15-12)10(9)14-8(3)13/h7,9-11H,5-6H2,1-4H3
InChIKeySSOQZEPUQWJEIF-UHFFFAOYSA-N
XLogP2.14
TPSA38.83 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 ≤ 52.14
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 (6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl) acetate?
The IUPAC name of (6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl) acetate (CID 85239073) is (6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl) acetate.
What is the SMILES notation for (6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl) acetate?
The canonical SMILES for (6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl) acetate is CC(=O)OC1C(C(C)C)CCC2(C)OC12.
What is the InChIKey of (6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl) acetate?
The InChIKey is SSOQZEPUQWJEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-7(2)9-5-6-12(4)11(15-12)10(9)14-8(3)13/h7,9-11H,5-6H2,1-4H3.
What are the key properties of (6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl) acetate?
(6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl) acetate has a molecular weight of 212.29 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl) acetate is sourced from PubChem (CID 85239073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).