4-ethyl-6-methyl-1,3-dioxane;formaldehyde;hexane-2,4-diol;hydron;methane;hydrate

C17H45O6+ — CID 161259671

IUPAC4-ethyl-6-methyl-1,3-dioxane;formaldehyde;hexane-2,4-diol;hydron;methane;hydrate
SMILESC.C.C.C=O.CCC(O)CC(C)O.CCC1CC(C)OCO1.O.[H+]
InChIInChI=1S/C7H14O2.C6H14O2.CH2O.3CH4.H2O/c1-3-7-4-6(2)8-5-9-7;1-3-6(8)4-5(2)7;1-2;;;;/h6-7H,3-5H2,1-2H3;5-8H,3-4H2,1-2H3;1H2;3*1H4;1H2/p+1
InChIKeyAPOVUAPCFDPYLT-UHFFFAOYSA-O
MW345.54 g/mol
LogP3.09
Rot. Bonds4

About 4-ethyl-6-methyl-1,3-dioxane;formaldehyde;hexane-2,4-diol;hydron;methane;hydrate

4-ethyl-6-methyl-1,3-dioxane;formaldehyde;hexane-2,4-diol;hydron;methane;hydrate (PubChem CID 161259671) has the molecular formula C17H45O6+ and a molecular weight of 345.54 g/mol. Its IUPAC name is 4-ethyl-6-methyl-1,3-dioxane;formaldehyde;hexane-2,4-diol;hydron;methane;hydrate.

Molecular Properties

Compound Name4-ethyl-6-methyl-1,3-dioxane;formaldehyde;hexane-2,4-diol;hydron;methane;hydrate
PubChem CID161259671
Molecular FormulaC17H45O6+
Molecular Weight345.54 g/mol
Exact Mass345.32
IUPAC Name4-ethyl-6-methyl-1,3-dioxane;formaldehyde;hexane-2,4-diol;hydron;methane;hydrate
SMILESC.C.C.C=O.CCC(O)CC(C)O.CCC1CC(C)OCO1.O.[H+]
InChIInChI=1S/C7H14O2.C6H14O2.CH2O.3CH4.H2O/c1-3-7-4-6(2)8-5-9-7;1-3-6(8)4-5(2)7;1-2;;;;/h6-7H,3-5H2,1-2H3;5-8H,3-4H2,1-2H3;1H2;3*1H4;1H2/p+1
InChIKeyAPOVUAPCFDPYLT-UHFFFAOYSA-O
XLogP3.09
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.54
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-methyl-1,3-dioxane;formaldehyde;hexane-2,4-diol;hydron;methane;hydrate?
The IUPAC name of 4-ethyl-6-methyl-1,3-dioxane;formaldehyde;hexane-2,4-diol;hydron;methane;hydrate (CID 161259671) is 4-ethyl-6-methyl-1,3-dioxane;formaldehyde;hexane-2,4-diol;hydron;methane;hydrate.
What is the SMILES notation for 4-ethyl-6-methyl-1,3-dioxane;formaldehyde;hexane-2,4-diol;hydron;methane;hydrate?
The canonical SMILES for 4-ethyl-6-methyl-1,3-dioxane;formaldehyde;hexane-2,4-diol;hydron;methane;hydrate is C.C.C.C=O.CCC(O)CC(C)O.CCC1CC(C)OCO1.O.[H+].
What is the InChIKey of 4-ethyl-6-methyl-1,3-dioxane;formaldehyde;hexane-2,4-diol;hydron;methane;hydrate?
The InChIKey is APOVUAPCFDPYLT-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H14O2.C6H14O2.CH2O.3CH4.H2O/c1-3-7-4-6(2)8-5-9-7;1-3-6(8)4-5(2)7;1-2;;;;/h6-7H,3-5H2,1-2H3;5-8H,3-4H2,1-2H3;1H2;3*1H4;1H2/p+1.
What are the key properties of 4-ethyl-6-methyl-1,3-dioxane;formaldehyde;hexane-2,4-diol;hydron;methane;hydrate?
4-ethyl-6-methyl-1,3-dioxane;formaldehyde;hexane-2,4-diol;hydron;methane;hydrate has a molecular weight of 345.54 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-methyl-1,3-dioxane;formaldehyde;hexane-2,4-diol;hydron;methane;hydrate is sourced from PubChem (CID 161259671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).