[1-acetyloxy-3-(dioxan-3-yl)but-2-enyl] 2-methylpropanoate

C14H22O6 — CID 54239780

IUPAC[1-acetyloxy-3-(dioxan-3-yl)but-2-enyl] 2-methylpropanoate
SMILESCC(=O)OC(C=C(C)C1CCCOO1)OC(=O)C(C)C
InChIInChI=1S/C14H22O6/c1-9(2)14(16)19-13(18-11(4)15)8-10(3)12-6-5-7-17-20-12/h8-9,12-13H,5-7H2,1-4H3
InChIKeyQPEJPQBFARQFDY-UHFFFAOYSA-N
MW286.32 g/mol
LogP2.13
Rot. Bonds5

About [1-acetyloxy-3-(dioxan-3-yl)but-2-enyl] 2-methylpropanoate

[1-acetyloxy-3-(dioxan-3-yl)but-2-enyl] 2-methylpropanoate (PubChem CID 54239780) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is [1-acetyloxy-3-(dioxan-3-yl)but-2-enyl] 2-methylpropanoate.

Molecular Properties

Compound Name[1-acetyloxy-3-(dioxan-3-yl)but-2-enyl] 2-methylpropanoate
PubChem CID54239780
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name[1-acetyloxy-3-(dioxan-3-yl)but-2-enyl] 2-methylpropanoate
SMILESCC(=O)OC(C=C(C)C1CCCOO1)OC(=O)C(C)C
InChIInChI=1S/C14H22O6/c1-9(2)14(16)19-13(18-11(4)15)8-10(3)12-6-5-7-17-20-12/h8-9,12-13H,5-7H2,1-4H3
InChIKeyQPEJPQBFARQFDY-UHFFFAOYSA-N
XLogP2.13
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
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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Related Compounds

[5-(1,3-Dioxan-2-yl)-2-methylpent-1-en-3-yl] acetate
CID 14173484
[(4E)-2-methyl-8-(oxan-2-yloxy)octa-1,4-dien-3-yl] propanoate
CID 12986387
[1-Acetyloxy-3-(5,5-dimethyldioxan-3-yl)but-2-enyl] acetate
CID 54091268
[2-Methyl-8-(oxan-2-yloxy)octa-1,4-dien-3-yl] propanoate
CID 69365242
[(E)-1-acetyloxy-2-propyloct-2-enyl] acetate
CID 88547337
(1-Acetyloxy-2-propyloct-2-enyl) acetate
CID 123500904
ethyl (E)-3-[(2S)-5-methoxyoxolan-2-yl]but-2-enoate
CID 142060579
1-Cyclohexyloxycarbonyloxyethyl 2-methylhept-2-enoate
CID 174679941
[Acetyloxy(cyclohexen-1-yl)methyl] acetate
CID 15534445

Frequently Asked Questions

What is the IUPAC name of [1-acetyloxy-3-(dioxan-3-yl)but-2-enyl] 2-methylpropanoate?
The IUPAC name of [1-acetyloxy-3-(dioxan-3-yl)but-2-enyl] 2-methylpropanoate (CID 54239780) is [1-acetyloxy-3-(dioxan-3-yl)but-2-enyl] 2-methylpropanoate.
What is the SMILES notation for [1-acetyloxy-3-(dioxan-3-yl)but-2-enyl] 2-methylpropanoate?
The canonical SMILES for [1-acetyloxy-3-(dioxan-3-yl)but-2-enyl] 2-methylpropanoate is CC(=O)OC(C=C(C)C1CCCOO1)OC(=O)C(C)C.
What is the InChIKey of [1-acetyloxy-3-(dioxan-3-yl)but-2-enyl] 2-methylpropanoate?
The InChIKey is QPEJPQBFARQFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6/c1-9(2)14(16)19-13(18-11(4)15)8-10(3)12-6-5-7-17-20-12/h8-9,12-13H,5-7H2,1-4H3.
What are the key properties of [1-acetyloxy-3-(dioxan-3-yl)but-2-enyl] 2-methylpropanoate?
[1-acetyloxy-3-(dioxan-3-yl)but-2-enyl] 2-methylpropanoate has a molecular weight of 286.32 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetyloxy-3-(dioxan-3-yl)but-2-enyl] 2-methylpropanoate is sourced from PubChem (CID 54239780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).