[2-(2-methoxyethyl)-5-methyl-1,3-dioxan-5-yl] hydrogen carbonate

C9H16O6 — CID 68522269

IUPAC[2-(2-methoxyethyl)-5-methyl-1,3-dioxan-5-yl] hydrogen carbonate
SMILESCOCCC1OCC(C)(OC(=O)O)CO1
InChIInChI=1S/C9H16O6/c1-9(15-8(10)11)5-13-7(14-6-9)3-4-12-2/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeyLSCFQHWNXKFHKJ-UHFFFAOYSA-N
MW220.22 g/mol
LogP0.85
Rot. Bonds4

About [2-(2-methoxyethyl)-5-methyl-1,3-dioxan-5-yl] hydrogen carbonate

[2-(2-methoxyethyl)-5-methyl-1,3-dioxan-5-yl] hydrogen carbonate (PubChem CID 68522269) has the molecular formula C9H16O6 and a molecular weight of 220.22 g/mol. Its IUPAC name is [2-(2-methoxyethyl)-5-methyl-1,3-dioxan-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[2-(2-methoxyethyl)-5-methyl-1,3-dioxan-5-yl] hydrogen carbonate
PubChem CID68522269
Molecular FormulaC9H16O6
Molecular Weight220.22 g/mol
Exact Mass220.09
IUPAC Name[2-(2-methoxyethyl)-5-methyl-1,3-dioxan-5-yl] hydrogen carbonate
SMILESCOCCC1OCC(C)(OC(=O)O)CO1
InChIInChI=1S/C9H16O6/c1-9(15-8(10)11)5-13-7(14-6-9)3-4-12-2/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeyLSCFQHWNXKFHKJ-UHFFFAOYSA-N
XLogP0.85
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyethyl)-5-methyl-1,3-dioxan-5-yl] hydrogen carbonate?
The IUPAC name of [2-(2-methoxyethyl)-5-methyl-1,3-dioxan-5-yl] hydrogen carbonate (CID 68522269) is [2-(2-methoxyethyl)-5-methyl-1,3-dioxan-5-yl] hydrogen carbonate.
What is the SMILES notation for [2-(2-methoxyethyl)-5-methyl-1,3-dioxan-5-yl] hydrogen carbonate?
The canonical SMILES for [2-(2-methoxyethyl)-5-methyl-1,3-dioxan-5-yl] hydrogen carbonate is COCCC1OCC(C)(OC(=O)O)CO1.
What is the InChIKey of [2-(2-methoxyethyl)-5-methyl-1,3-dioxan-5-yl] hydrogen carbonate?
The InChIKey is LSCFQHWNXKFHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O6/c1-9(15-8(10)11)5-13-7(14-6-9)3-4-12-2/h7H,3-6H2,1-2H3,(H,10,11).
What are the key properties of [2-(2-methoxyethyl)-5-methyl-1,3-dioxan-5-yl] hydrogen carbonate?
[2-(2-methoxyethyl)-5-methyl-1,3-dioxan-5-yl] hydrogen carbonate has a molecular weight of 220.22 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethyl)-5-methyl-1,3-dioxan-5-yl] hydrogen carbonate is sourced from PubChem (CID 68522269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).