(2,2-dimethyl-1,3-dioxan-5-yl)methyl hydrogen carbonate

C8H14O5 — CID 155211639

IUPAC(2,2-dimethyl-1,3-dioxan-5-yl)methyl hydrogen carbonate
SMILESCC1(C)OCC(COC(=O)O)CO1
InChIInChI=1S/C8H14O5/c1-8(2)12-4-6(5-13-8)3-11-7(9)10/h6H,3-5H2,1-2H3,(H,9,10)
InChIKeyKOXNQVAJANBHNG-UHFFFAOYSA-N
MW190.19 g/mol
LogP1.08
Rot. Bonds2

About (2,2-dimethyl-1,3-dioxan-5-yl)methyl hydrogen carbonate

(2,2-dimethyl-1,3-dioxan-5-yl)methyl hydrogen carbonate (PubChem CID 155211639) has the molecular formula C8H14O5 and a molecular weight of 190.19 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxan-5-yl)methyl hydrogen carbonate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxan-5-yl)methyl hydrogen carbonate
PubChem CID155211639
Molecular FormulaC8H14O5
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Name(2,2-dimethyl-1,3-dioxan-5-yl)methyl hydrogen carbonate
SMILESCC1(C)OCC(COC(=O)O)CO1
InChIInChI=1S/C8H14O5/c1-8(2)12-4-6(5-13-8)3-11-7(9)10/h6H,3-5H2,1-2H3,(H,9,10)
InChIKeyKOXNQVAJANBHNG-UHFFFAOYSA-N
XLogP1.08
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dioxan-5-yl)methyl hydrogen carbonate?
The IUPAC name of (2,2-dimethyl-1,3-dioxan-5-yl)methyl hydrogen carbonate (CID 155211639) is (2,2-dimethyl-1,3-dioxan-5-yl)methyl hydrogen carbonate.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxan-5-yl)methyl hydrogen carbonate?
The canonical SMILES for (2,2-dimethyl-1,3-dioxan-5-yl)methyl hydrogen carbonate is CC1(C)OCC(COC(=O)O)CO1.
What is the InChIKey of (2,2-dimethyl-1,3-dioxan-5-yl)methyl hydrogen carbonate?
The InChIKey is KOXNQVAJANBHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5/c1-8(2)12-4-6(5-13-8)3-11-7(9)10/h6H,3-5H2,1-2H3,(H,9,10).
What are the key properties of (2,2-dimethyl-1,3-dioxan-5-yl)methyl hydrogen carbonate?
(2,2-dimethyl-1,3-dioxan-5-yl)methyl hydrogen carbonate has a molecular weight of 190.19 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-dioxan-5-yl)methyl hydrogen carbonate is sourced from PubChem (CID 155211639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).