diethyl 2-[2-[5-[(E)-but-1-enyl]-1,3-dioxan-2-yl]ethyl]propanedioate

C17H28O6 — CID 70188239

IUPACdiethyl 2-[2-[5-[(E)-but-1-enyl]-1,3-dioxan-2-yl]ethyl]propanedioate
SMILESCC/C=C/C1COC(CCC(C(=O)OCC)C(=O)OCC)OC1
InChIInChI=1S/C17H28O6/c1-4-7-8-13-11-22-15(23-12-13)10-9-14(16(18)20-5-2)17(19)21-6-3/h7-8,13-15H,4-6,9-12H2,1-3H3/b8-7+
InChIKeyHEEINRTWBCOSDA-BQYQJAHWSA-N
MW328.41 g/mol
LogP2.46
Rot. Bonds9

About diethyl 2-[2-[5-[(E)-but-1-enyl]-1,3-dioxan-2-yl]ethyl]propanedioate

diethyl 2-[2-[5-[(E)-but-1-enyl]-1,3-dioxan-2-yl]ethyl]propanedioate (PubChem CID 70188239) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is diethyl 2-[2-[5-[(E)-but-1-enyl]-1,3-dioxan-2-yl]ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-[5-[(E)-but-1-enyl]-1,3-dioxan-2-yl]ethyl]propanedioate
PubChem CID70188239
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Namediethyl 2-[2-[5-[(E)-but-1-enyl]-1,3-dioxan-2-yl]ethyl]propanedioate
SMILESCC/C=C/C1COC(CCC(C(=O)OCC)C(=O)OCC)OC1
InChIInChI=1S/C17H28O6/c1-4-7-8-13-11-22-15(23-12-13)10-9-14(16(18)20-5-2)17(19)21-6-3/h7-8,13-15H,4-6,9-12H2,1-3H3/b8-7+
InChIKeyHEEINRTWBCOSDA-BQYQJAHWSA-N
XLogP2.46
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-[5-[(E)-but-1-enyl]-1,3-dioxan-2-yl]ethyl]propanedioate?
The IUPAC name of diethyl 2-[2-[5-[(E)-but-1-enyl]-1,3-dioxan-2-yl]ethyl]propanedioate (CID 70188239) is diethyl 2-[2-[5-[(E)-but-1-enyl]-1,3-dioxan-2-yl]ethyl]propanedioate.
What is the SMILES notation for diethyl 2-[2-[5-[(E)-but-1-enyl]-1,3-dioxan-2-yl]ethyl]propanedioate?
The canonical SMILES for diethyl 2-[2-[5-[(E)-but-1-enyl]-1,3-dioxan-2-yl]ethyl]propanedioate is CC/C=C/C1COC(CCC(C(=O)OCC)C(=O)OCC)OC1.
What is the InChIKey of diethyl 2-[2-[5-[(E)-but-1-enyl]-1,3-dioxan-2-yl]ethyl]propanedioate?
The InChIKey is HEEINRTWBCOSDA-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H28O6/c1-4-7-8-13-11-22-15(23-12-13)10-9-14(16(18)20-5-2)17(19)21-6-3/h7-8,13-15H,4-6,9-12H2,1-3H3/b8-7+.
What are the key properties of diethyl 2-[2-[5-[(E)-but-1-enyl]-1,3-dioxan-2-yl]ethyl]propanedioate?
diethyl 2-[2-[5-[(E)-but-1-enyl]-1,3-dioxan-2-yl]ethyl]propanedioate has a molecular weight of 328.41 g/mol, XLogP of 2.46, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-[5-[(E)-but-1-enyl]-1,3-dioxan-2-yl]ethyl]propanedioate is sourced from PubChem (CID 70188239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).