1,3-dioxane;2-methyl-1,3-dioxane

C9H18O4 — CID 160690927

IUPAC1,3-dioxane;2-methyl-1,3-dioxane
SMILESC1COCOC1.CC1OCCCO1
InChIInChI=1S/C5H10O2.C4H8O2/c1-5-6-3-2-4-7-5;1-2-5-4-6-3-1/h5H,2-4H2,1H3;1-4H2
InChIKeyRPJXJKCAKQIRAI-UHFFFAOYSA-N
MW190.24 g/mol
LogP1.15
Rot. Bonds

About 1,3-dioxane;2-methyl-1,3-dioxane

1,3-dioxane;2-methyl-1,3-dioxane (PubChem CID 160690927) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is 1,3-dioxane;2-methyl-1,3-dioxane.

Molecular Properties

Compound Name1,3-dioxane;2-methyl-1,3-dioxane
PubChem CID160690927
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Name1,3-dioxane;2-methyl-1,3-dioxane
SMILESC1COCOC1.CC1OCCCO1
InChIInChI=1S/C5H10O2.C4H8O2/c1-5-6-3-2-4-7-5;1-2-5-4-6-3-1/h5H,2-4H2,1H3;1-4H2
InChIKeyRPJXJKCAKQIRAI-UHFFFAOYSA-N
XLogP1.15
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methane;2-methyl-1,3-dioxane
CID 144526875
cyclopentane;1,3-dioxane;ethane
CID 159634844
1,3,5,7-tetraoxecane
CID 172810218
1,3-dioxane;formaldehyde
CID 143804327
1,3-dioxacycloheptadecane
CID 54126867
1,3-dioxane;1,3,7,9-tetraoxacyclododecane-5,11-diol
CID 158149113
4-methyl-1,3-dioxonane
CID 68561619
1,3-dioxolane;oxolane
CID 23437621
2,6-dimethyl-1,3-dioxocane
CID 67957151
1,3-dioxolane;ethane
CID 90816519
1,3-dioxolane;ethane
CID 91327375
2-methyloxolane;oxolane
CID 69253648

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxane;2-methyl-1,3-dioxane?
The IUPAC name of 1,3-dioxane;2-methyl-1,3-dioxane (CID 160690927) is 1,3-dioxane;2-methyl-1,3-dioxane.
What is the SMILES notation for 1,3-dioxane;2-methyl-1,3-dioxane?
The canonical SMILES for 1,3-dioxane;2-methyl-1,3-dioxane is C1COCOC1.CC1OCCCO1.
What is the InChIKey of 1,3-dioxane;2-methyl-1,3-dioxane?
The InChIKey is RPJXJKCAKQIRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2.C4H8O2/c1-5-6-3-2-4-7-5;1-2-5-4-6-3-1/h5H,2-4H2,1H3;1-4H2.
What are the key properties of 1,3-dioxane;2-methyl-1,3-dioxane?
1,3-dioxane;2-methyl-1,3-dioxane has a molecular weight of 190.24 g/mol, XLogP of 1.15, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxane;2-methyl-1,3-dioxane is sourced from PubChem (CID 160690927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).