ethyl 2-[(3S,4R,6S)-6-[(E)-but-1-enyl]-4,6-diethyldioxan-3-yl]acetate

C16H28O4 — CID 10401631

IUPACethyl 2-[(3S,4R,6S)-6-[(E)-but-1-enyl]-4,6-diethyldioxan-3-yl]acetate
SMILESCC/C=C/[C@]1(CC)C[C@@H](CC)[C@H](CC(=O)OCC)OO1
InChIInChI=1S/C16H28O4/c1-5-9-10-16(7-3)12-13(6-2)14(19-20-16)11-15(17)18-8-4/h9-10,13-14H,5-8,11-12H2,1-4H3/b10-9+/t13-,14+,16-/m1/s1
InChIKeyHZBLNAHIQCGRAY-JCYOYESHSA-N
MW284.40 g/mol
LogP3.80
Rot. Bonds7

About ethyl 2-[(3S,4R,6S)-6-[(E)-but-1-enyl]-4,6-diethyldioxan-3-yl]acetate

ethyl 2-[(3S,4R,6S)-6-[(E)-but-1-enyl]-4,6-diethyldioxan-3-yl]acetate (PubChem CID 10401631) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is ethyl 2-[(3S,4R,6S)-6-[(E)-but-1-enyl]-4,6-diethyldioxan-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S,4R,6S)-6-[(E)-but-1-enyl]-4,6-diethyldioxan-3-yl]acetate
PubChem CID10401631
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Nameethyl 2-[(3S,4R,6S)-6-[(E)-but-1-enyl]-4,6-diethyldioxan-3-yl]acetate
SMILESCC/C=C/[C@]1(CC)C[C@@H](CC)[C@H](CC(=O)OCC)OO1
InChIInChI=1S/C16H28O4/c1-5-9-10-16(7-3)12-13(6-2)14(19-20-16)11-15(17)18-8-4/h9-10,13-14H,5-8,11-12H2,1-4H3/b10-9+/t13-,14+,16-/m1/s1
InChIKeyHZBLNAHIQCGRAY-JCYOYESHSA-N
XLogP3.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 ethyl 2-[(3S,4R,6S)-6-[(E)-but-1-enyl]-4,6-diethyldioxan-3-yl]acetate?
The IUPAC name of ethyl 2-[(3S,4R,6S)-6-[(E)-but-1-enyl]-4,6-diethyldioxan-3-yl]acetate (CID 10401631) is ethyl 2-[(3S,4R,6S)-6-[(E)-but-1-enyl]-4,6-diethyldioxan-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S,4R,6S)-6-[(E)-but-1-enyl]-4,6-diethyldioxan-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3S,4R,6S)-6-[(E)-but-1-enyl]-4,6-diethyldioxan-3-yl]acetate is CC/C=C/[C@]1(CC)C[C@@H](CC)[C@H](CC(=O)OCC)OO1.
What is the InChIKey of ethyl 2-[(3S,4R,6S)-6-[(E)-but-1-enyl]-4,6-diethyldioxan-3-yl]acetate?
The InChIKey is HZBLNAHIQCGRAY-JCYOYESHSA-N. The full InChI is InChI=1S/C16H28O4/c1-5-9-10-16(7-3)12-13(6-2)14(19-20-16)11-15(17)18-8-4/h9-10,13-14H,5-8,11-12H2,1-4H3/b10-9+/t13-,14+,16-/m1/s1.
What are the key properties of ethyl 2-[(3S,4R,6S)-6-[(E)-but-1-enyl]-4,6-diethyldioxan-3-yl]acetate?
ethyl 2-[(3S,4R,6S)-6-[(E)-but-1-enyl]-4,6-diethyldioxan-3-yl]acetate has a molecular weight of 284.40 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S,4R,6S)-6-[(E)-but-1-enyl]-4,6-diethyldioxan-3-yl]acetate is sourced from PubChem (CID 10401631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).