(1S,5R,6R)-3-methyl-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-2-ene

C12H20O2 — CID 58047969

IUPAC(1S,5R,6R)-3-methyl-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-2-ene
SMILESCCC(CC)O[C@@H]1CC(C)=C[C@@H]2O[C@@H]21
InChIInChI=1S/C12H20O2/c1-4-9(5-2)13-10-6-8(3)7-11-12(10)14-11/h7,9-12H,4-6H2,1-3H3/t10-,11+,12-/m1/s1
InChIKeyJNCVQRZTHSGOJH-GRYCIOLGSA-N
MW196.29 g/mol
LogP2.68
Rot. Bonds4

About (1S,5R,6R)-3-methyl-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-2-ene

(1S,5R,6R)-3-methyl-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-2-ene (PubChem CID 58047969) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (1S,5R,6R)-3-methyl-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-2-ene.

Molecular Properties

Compound Name(1S,5R,6R)-3-methyl-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-2-ene
PubChem CID58047969
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(1S,5R,6R)-3-methyl-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-2-ene
SMILESCCC(CC)O[C@@H]1CC(C)=C[C@@H]2O[C@@H]21
InChIInChI=1S/C12H20O2/c1-4-9(5-2)13-10-6-8(3)7-11-12(10)14-11/h7,9-12H,4-6H2,1-3H3/t10-,11+,12-/m1/s1
InChIKeyJNCVQRZTHSGOJH-GRYCIOLGSA-N
XLogP2.68
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-3-methyl-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-2-ene?
The IUPAC name of (1S,5R,6R)-3-methyl-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-2-ene (CID 58047969) is (1S,5R,6R)-3-methyl-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-2-ene.
What is the SMILES notation for (1S,5R,6R)-3-methyl-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-2-ene?
The canonical SMILES for (1S,5R,6R)-3-methyl-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-2-ene is CCC(CC)O[C@@H]1CC(C)=C[C@@H]2O[C@@H]21.
What is the InChIKey of (1S,5R,6R)-3-methyl-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-2-ene?
The InChIKey is JNCVQRZTHSGOJH-GRYCIOLGSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-9(5-2)13-10-6-8(3)7-11-12(10)14-11/h7,9-12H,4-6H2,1-3H3/t10-,11+,12-/m1/s1.
What are the key properties of (1S,5R,6R)-3-methyl-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-2-ene?
(1S,5R,6R)-3-methyl-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-2-ene has a molecular weight of 196.29 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-3-methyl-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-2-ene is sourced from PubChem (CID 58047969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).