3-(2,2-dimethylpropyl)-5-[(2-methylpropan-2-yl)oxymethyl]-1,4-dioxane-2,6-diol;ethane

C16H34O5 — CID 158324096

IUPAC3-(2,2-dimethylpropyl)-5-[(2-methylpropan-2-yl)oxymethyl]-1,4-dioxane-2,6-diol;ethane
SMILESCC.CC(C)(C)CC1OC(COC(C)(C)C)C(O)OC1O
InChIInChI=1S/C14H28O5.C2H6/c1-13(2,3)7-9-11(15)19-12(16)10(18-9)8-17-14(4,5)6;1-2/h9-12,15-16H,7-8H2,1-6H3;1-2H3
InChIKeyGPEVTWHJIJTNDC-UHFFFAOYSA-N
MW306.44 g/mol
LogP2.68
Rot. Bonds3

About 3-(2,2-dimethylpropyl)-5-[(2-methylpropan-2-yl)oxymethyl]-1,4-dioxane-2,6-diol;ethane

3-(2,2-dimethylpropyl)-5-[(2-methylpropan-2-yl)oxymethyl]-1,4-dioxane-2,6-diol;ethane (PubChem CID 158324096) has the molecular formula C16H34O5 and a molecular weight of 306.44 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)-5-[(2-methylpropan-2-yl)oxymethyl]-1,4-dioxane-2,6-diol;ethane.

Molecular Properties

Compound Name3-(2,2-dimethylpropyl)-5-[(2-methylpropan-2-yl)oxymethyl]-1,4-dioxane-2,6-diol;ethane
PubChem CID158324096
Molecular FormulaC16H34O5
Molecular Weight306.44 g/mol
Exact Mass306.24
IUPAC Name3-(2,2-dimethylpropyl)-5-[(2-methylpropan-2-yl)oxymethyl]-1,4-dioxane-2,6-diol;ethane
SMILESCC.CC(C)(C)CC1OC(COC(C)(C)C)C(O)OC1O
InChIInChI=1S/C14H28O5.C2H6/c1-13(2,3)7-9-11(15)19-12(16)10(18-9)8-17-14(4,5)6;1-2/h9-12,15-16H,7-8H2,1-6H3;1-2H3
InChIKeyGPEVTWHJIJTNDC-UHFFFAOYSA-N
XLogP2.68
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.44
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropyl)-5-[(2-methylpropan-2-yl)oxymethyl]-1,4-dioxane-2,6-diol;ethane?
The IUPAC name of 3-(2,2-dimethylpropyl)-5-[(2-methylpropan-2-yl)oxymethyl]-1,4-dioxane-2,6-diol;ethane (CID 158324096) is 3-(2,2-dimethylpropyl)-5-[(2-methylpropan-2-yl)oxymethyl]-1,4-dioxane-2,6-diol;ethane.
What is the SMILES notation for 3-(2,2-dimethylpropyl)-5-[(2-methylpropan-2-yl)oxymethyl]-1,4-dioxane-2,6-diol;ethane?
The canonical SMILES for 3-(2,2-dimethylpropyl)-5-[(2-methylpropan-2-yl)oxymethyl]-1,4-dioxane-2,6-diol;ethane is CC.CC(C)(C)CC1OC(COC(C)(C)C)C(O)OC1O.
What is the InChIKey of 3-(2,2-dimethylpropyl)-5-[(2-methylpropan-2-yl)oxymethyl]-1,4-dioxane-2,6-diol;ethane?
The InChIKey is GPEVTWHJIJTNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O5.C2H6/c1-13(2,3)7-9-11(15)19-12(16)10(18-9)8-17-14(4,5)6;1-2/h9-12,15-16H,7-8H2,1-6H3;1-2H3.
What are the key properties of 3-(2,2-dimethylpropyl)-5-[(2-methylpropan-2-yl)oxymethyl]-1,4-dioxane-2,6-diol;ethane?
3-(2,2-dimethylpropyl)-5-[(2-methylpropan-2-yl)oxymethyl]-1,4-dioxane-2,6-diol;ethane has a molecular weight of 306.44 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropyl)-5-[(2-methylpropan-2-yl)oxymethyl]-1,4-dioxane-2,6-diol;ethane is sourced from PubChem (CID 158324096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).