[6-methyl-2-(oxiran-2-yl)hept-5-en-2-yl] acetate

C12H20O3 — CID 131860407

IUPAC[6-methyl-2-(oxiran-2-yl)hept-5-en-2-yl] acetate
SMILESCC(=O)OC(C)(CCC=C(C)C)C1CO1
InChIInChI=1S/C12H20O3/c1-9(2)6-5-7-12(4,11-8-14-11)15-10(3)13/h6,11H,5,7-8H2,1-4H3
InChIKeyKVKVHJGIZPZLOY-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.45
Rot. Bonds5

About [6-methyl-2-(oxiran-2-yl)hept-5-en-2-yl] acetate

[6-methyl-2-(oxiran-2-yl)hept-5-en-2-yl] acetate (PubChem CID 131860407) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is [6-methyl-2-(oxiran-2-yl)hept-5-en-2-yl] acetate.

Molecular Properties

Compound Name[6-methyl-2-(oxiran-2-yl)hept-5-en-2-yl] acetate
PubChem CID131860407
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name[6-methyl-2-(oxiran-2-yl)hept-5-en-2-yl] acetate
SMILESCC(=O)OC(C)(CCC=C(C)C)C1CO1
InChIInChI=1S/C12H20O3/c1-9(2)6-5-7-12(4,11-8-14-11)15-10(3)13/h6,11H,5,7-8H2,1-4H3
InChIKeyKVKVHJGIZPZLOY-UHFFFAOYSA-N
XLogP2.45
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [6-methyl-2-(oxiran-2-yl)hept-5-en-2-yl] acetate?
The IUPAC name of [6-methyl-2-(oxiran-2-yl)hept-5-en-2-yl] acetate (CID 131860407) is [6-methyl-2-(oxiran-2-yl)hept-5-en-2-yl] acetate.
What is the SMILES notation for [6-methyl-2-(oxiran-2-yl)hept-5-en-2-yl] acetate?
The canonical SMILES for [6-methyl-2-(oxiran-2-yl)hept-5-en-2-yl] acetate is CC(=O)OC(C)(CCC=C(C)C)C1CO1.
What is the InChIKey of [6-methyl-2-(oxiran-2-yl)hept-5-en-2-yl] acetate?
The InChIKey is KVKVHJGIZPZLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-9(2)6-5-7-12(4,11-8-14-11)15-10(3)13/h6,11H,5,7-8H2,1-4H3.
What are the key properties of [6-methyl-2-(oxiran-2-yl)hept-5-en-2-yl] acetate?
[6-methyl-2-(oxiran-2-yl)hept-5-en-2-yl] acetate has a molecular weight of 212.29 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-2-(oxiran-2-yl)hept-5-en-2-yl] acetate is sourced from PubChem (CID 131860407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).