ethyl 2-[(3S,4R,6R)-6-butyl-4,6-diethyldioxan-3-yl]acetate

C16H30O4 — CID 11778771

IUPACethyl 2-[(3S,4R,6R)-6-butyl-4,6-diethyldioxan-3-yl]acetate
SMILESCCCC[C@]1(CC)C[C@@H](CC)[C@H](CC(=O)OCC)OO1
InChIInChI=1S/C16H30O4/c1-5-9-10-16(7-3)12-13(6-2)14(19-20-16)11-15(17)18-8-4/h13-14H,5-12H2,1-4H3/t13-,14+,16-/m1/s1
InChIKeyBIBCGTFDNIZHFK-IJEWVQPXSA-N
MW286.41 g/mol
LogP4.03
Rot. Bonds8

About ethyl 2-[(3S,4R,6R)-6-butyl-4,6-diethyldioxan-3-yl]acetate

ethyl 2-[(3S,4R,6R)-6-butyl-4,6-diethyldioxan-3-yl]acetate (PubChem CID 11778771) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is ethyl 2-[(3S,4R,6R)-6-butyl-4,6-diethyldioxan-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S,4R,6R)-6-butyl-4,6-diethyldioxan-3-yl]acetate
PubChem CID11778771
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Nameethyl 2-[(3S,4R,6R)-6-butyl-4,6-diethyldioxan-3-yl]acetate
SMILESCCCC[C@]1(CC)C[C@@H](CC)[C@H](CC(=O)OCC)OO1
InChIInChI=1S/C16H30O4/c1-5-9-10-16(7-3)12-13(6-2)14(19-20-16)11-15(17)18-8-4/h13-14H,5-12H2,1-4H3/t13-,14+,16-/m1/s1
InChIKeyBIBCGTFDNIZHFK-IJEWVQPXSA-N
XLogP4.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S,4R,6R)-6-butyl-4,6-diethyldioxan-3-yl]acetate?
The IUPAC name of ethyl 2-[(3S,4R,6R)-6-butyl-4,6-diethyldioxan-3-yl]acetate (CID 11778771) is ethyl 2-[(3S,4R,6R)-6-butyl-4,6-diethyldioxan-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S,4R,6R)-6-butyl-4,6-diethyldioxan-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3S,4R,6R)-6-butyl-4,6-diethyldioxan-3-yl]acetate is CCCC[C@]1(CC)C[C@@H](CC)[C@H](CC(=O)OCC)OO1.
What is the InChIKey of ethyl 2-[(3S,4R,6R)-6-butyl-4,6-diethyldioxan-3-yl]acetate?
The InChIKey is BIBCGTFDNIZHFK-IJEWVQPXSA-N. The full InChI is InChI=1S/C16H30O4/c1-5-9-10-16(7-3)12-13(6-2)14(19-20-16)11-15(17)18-8-4/h13-14H,5-12H2,1-4H3/t13-,14+,16-/m1/s1.
What are the key properties of ethyl 2-[(3S,4R,6R)-6-butyl-4,6-diethyldioxan-3-yl]acetate?
ethyl 2-[(3S,4R,6R)-6-butyl-4,6-diethyldioxan-3-yl]acetate has a molecular weight of 286.41 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S,4R,6R)-6-butyl-4,6-diethyldioxan-3-yl]acetate is sourced from PubChem (CID 11778771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).