[(E)-3-(5,5-dimethyl-1,3-dioxan-2-yl)but-2-enyl] acetate

C12H20O4 — CID 11831179

IUPAC[(E)-3-(5,5-dimethyl-1,3-dioxan-2-yl)but-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)C1OCC(C)(C)CO1
InChIInChI=1S/C12H20O4/c1-9(5-6-14-10(2)13)11-15-7-12(3,4)8-16-11/h5,11H,6-8H2,1-4H3/b9-5+
InChIKeyBJLWEGAJTXHYSG-WEVVVXLNSA-N
MW228.29 g/mol
LogP1.89
Rot. Bonds3

About [(E)-3-(5,5-dimethyl-1,3-dioxan-2-yl)but-2-enyl] acetate

[(E)-3-(5,5-dimethyl-1,3-dioxan-2-yl)but-2-enyl] acetate (PubChem CID 11831179) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is [(E)-3-(5,5-dimethyl-1,3-dioxan-2-yl)but-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-3-(5,5-dimethyl-1,3-dioxan-2-yl)but-2-enyl] acetate
PubChem CID11831179
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name[(E)-3-(5,5-dimethyl-1,3-dioxan-2-yl)but-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)C1OCC(C)(C)CO1
InChIInChI=1S/C12H20O4/c1-9(5-6-14-10(2)13)11-15-7-12(3,4)8-16-11/h5,11H,6-8H2,1-4H3/b9-5+
InChIKeyBJLWEGAJTXHYSG-WEVVVXLNSA-N
XLogP1.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-(5,5-dimethyl-1,3-dioxan-2-yl)but-2-enyl] acetate?
The IUPAC name of [(E)-3-(5,5-dimethyl-1,3-dioxan-2-yl)but-2-enyl] acetate (CID 11831179) is [(E)-3-(5,5-dimethyl-1,3-dioxan-2-yl)but-2-enyl] acetate.
What is the SMILES notation for [(E)-3-(5,5-dimethyl-1,3-dioxan-2-yl)but-2-enyl] acetate?
The canonical SMILES for [(E)-3-(5,5-dimethyl-1,3-dioxan-2-yl)but-2-enyl] acetate is CC(=O)OC/C=C(\C)C1OCC(C)(C)CO1.
What is the InChIKey of [(E)-3-(5,5-dimethyl-1,3-dioxan-2-yl)but-2-enyl] acetate?
The InChIKey is BJLWEGAJTXHYSG-WEVVVXLNSA-N. The full InChI is InChI=1S/C12H20O4/c1-9(5-6-14-10(2)13)11-15-7-12(3,4)8-16-11/h5,11H,6-8H2,1-4H3/b9-5+.
What are the key properties of [(E)-3-(5,5-dimethyl-1,3-dioxan-2-yl)but-2-enyl] acetate?
[(E)-3-(5,5-dimethyl-1,3-dioxan-2-yl)but-2-enyl] acetate has a molecular weight of 228.29 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(5,5-dimethyl-1,3-dioxan-2-yl)but-2-enyl] acetate is sourced from PubChem (CID 11831179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).