methyl 2-[(3R,4R,6R)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxan-3-yl]acetate

C16H30O4 — CID 46188866

IUPACmethyl 2-[(3R,4R,6R)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxan-3-yl]acetate
SMILESCCC(CC)C[C@]1(C)C[C@@H](CC)[C@@H](CC(=O)OC)OO1
InChIInChI=1S/C16H30O4/c1-6-12(7-2)10-16(4)11-13(8-3)14(19-20-16)9-15(17)18-5/h12-14H,6-11H2,1-5H3/t13-,14-,16-/m1/s1
InChIKeySJHALXLXWURAMV-IIAWOOMASA-N
MW286.41 g/mol
LogP3.88
Rot. Bonds7

About methyl 2-[(3R,4R,6R)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxan-3-yl]acetate

methyl 2-[(3R,4R,6R)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxan-3-yl]acetate (PubChem CID 46188866) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is methyl 2-[(3R,4R,6R)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,4R,6R)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxan-3-yl]acetate
PubChem CID46188866
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Namemethyl 2-[(3R,4R,6R)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxan-3-yl]acetate
SMILESCCC(CC)C[C@]1(C)C[C@@H](CC)[C@@H](CC(=O)OC)OO1
InChIInChI=1S/C16H30O4/c1-6-12(7-2)10-16(4)11-13(8-3)14(19-20-16)9-15(17)18-5/h12-14H,6-11H2,1-5H3/t13-,14-,16-/m1/s1
InChIKeySJHALXLXWURAMV-IIAWOOMASA-N
XLogP3.88
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.88
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 methyl 2-[(3R,4R,6R)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxan-3-yl]acetate?
The IUPAC name of methyl 2-[(3R,4R,6R)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxan-3-yl]acetate (CID 46188866) is methyl 2-[(3R,4R,6R)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3R,4R,6R)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxan-3-yl]acetate?
The canonical SMILES for methyl 2-[(3R,4R,6R)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxan-3-yl]acetate is CCC(CC)C[C@]1(C)C[C@@H](CC)[C@@H](CC(=O)OC)OO1.
What is the InChIKey of methyl 2-[(3R,4R,6R)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxan-3-yl]acetate?
The InChIKey is SJHALXLXWURAMV-IIAWOOMASA-N. The full InChI is InChI=1S/C16H30O4/c1-6-12(7-2)10-16(4)11-13(8-3)14(19-20-16)9-15(17)18-5/h12-14H,6-11H2,1-5H3/t13-,14-,16-/m1/s1.
What are the key properties of methyl 2-[(3R,4R,6R)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxan-3-yl]acetate?
methyl 2-[(3R,4R,6R)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxan-3-yl]acetate has a molecular weight of 286.41 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,4R,6R)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxan-3-yl]acetate is sourced from PubChem (CID 46188866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).