[1-acetyloxy-3-(5,5-dimethyldioxan-3-yl)but-2-enyl] acetate

C14H22O6 — CID 54091268

IUPAC[1-acetyloxy-3-(5,5-dimethyldioxan-3-yl)but-2-enyl] acetate
SMILESCC(=O)OC(C=C(C)C1CC(C)(C)COO1)OC(C)=O
InChIInChI=1S/C14H22O6/c1-9(12-7-14(4,5)8-17-20-12)6-13(18-10(2)15)19-11(3)16/h6,12-13H,7-8H2,1-5H3
InChIKeyMUAKNAKHGXIMGD-UHFFFAOYSA-N
MW286.32 g/mol
LogP2.13
Rot. Bonds4

About [1-acetyloxy-3-(5,5-dimethyldioxan-3-yl)but-2-enyl] acetate

[1-acetyloxy-3-(5,5-dimethyldioxan-3-yl)but-2-enyl] acetate (PubChem CID 54091268) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is [1-acetyloxy-3-(5,5-dimethyldioxan-3-yl)but-2-enyl] acetate.

Molecular Properties

Compound Name[1-acetyloxy-3-(5,5-dimethyldioxan-3-yl)but-2-enyl] acetate
PubChem CID54091268
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name[1-acetyloxy-3-(5,5-dimethyldioxan-3-yl)but-2-enyl] acetate
SMILESCC(=O)OC(C=C(C)C1CC(C)(C)COO1)OC(C)=O
InChIInChI=1S/C14H22O6/c1-9(12-7-14(4,5)8-17-20-12)6-13(18-10(2)15)19-11(3)16/h6,12-13H,7-8H2,1-5H3
InChIKeyMUAKNAKHGXIMGD-UHFFFAOYSA-N
XLogP2.13
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-acetyloxy-3-(5,5-dimethyldioxan-3-yl)but-2-enyl] acetate?
The IUPAC name of [1-acetyloxy-3-(5,5-dimethyldioxan-3-yl)but-2-enyl] acetate (CID 54091268) is [1-acetyloxy-3-(5,5-dimethyldioxan-3-yl)but-2-enyl] acetate.
What is the SMILES notation for [1-acetyloxy-3-(5,5-dimethyldioxan-3-yl)but-2-enyl] acetate?
The canonical SMILES for [1-acetyloxy-3-(5,5-dimethyldioxan-3-yl)but-2-enyl] acetate is CC(=O)OC(C=C(C)C1CC(C)(C)COO1)OC(C)=O.
What is the InChIKey of [1-acetyloxy-3-(5,5-dimethyldioxan-3-yl)but-2-enyl] acetate?
The InChIKey is MUAKNAKHGXIMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6/c1-9(12-7-14(4,5)8-17-20-12)6-13(18-10(2)15)19-11(3)16/h6,12-13H,7-8H2,1-5H3.
What are the key properties of [1-acetyloxy-3-(5,5-dimethyldioxan-3-yl)but-2-enyl] acetate?
[1-acetyloxy-3-(5,5-dimethyldioxan-3-yl)but-2-enyl] acetate has a molecular weight of 286.32 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetyloxy-3-(5,5-dimethyldioxan-3-yl)but-2-enyl] acetate is sourced from PubChem (CID 54091268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).