[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate

C12H20O3 — CID 536453

IUPAC[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate
SMILESCC(=O)OCC1OC1(C)CCC=C(C)C
InChIInChI=1S/C12H20O3/c1-9(2)6-5-7-12(4)11(15-12)8-14-10(3)13/h6,11H,5,7-8H2,1-4H3
InChIKeyHUUKHKAFVDAFIX-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.45
Rot. Bonds5

About [3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate

[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate (PubChem CID 536453) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is [3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate.

Molecular Properties

Compound Name[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate
PubChem CID536453
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate
SMILESCC(=O)OCC1OC1(C)CCC=C(C)C
InChIInChI=1S/C12H20O3/c1-9(2)6-5-7-12(4)11(15-12)8-14-10(3)13/h6,11H,5,7-8H2,1-4H3
InChIKeyHUUKHKAFVDAFIX-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 [3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate?
The IUPAC name of [3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate (CID 536453) is [3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate.
What is the SMILES notation for [3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate?
The canonical SMILES for [3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate is CC(=O)OCC1OC1(C)CCC=C(C)C.
What is the InChIKey of [3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate?
The InChIKey is HUUKHKAFVDAFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-9(2)6-5-7-12(4)11(15-12)8-14-10(3)13/h6,11H,5,7-8H2,1-4H3.
What are the key properties of [3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate?
[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl 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 [3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate is sourced from PubChem (CID 536453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).