2,2-di(propan-2-yl)-1,3-dioxane;2,2-di(propan-2-yl)-1,3-dioxolane;methane

C20H42O4 — CID 158994829

IUPAC2,2-di(propan-2-yl)-1,3-dioxane;2,2-di(propan-2-yl)-1,3-dioxolane;methane
SMILESC.CC(C)C1(C(C)C)OCCCO1.CC(C)C1(C(C)C)OCCO1
InChIInChI=1S/C10H20O2.C9H18O2.CH4/c1-8(2)10(9(3)4)11-6-5-7-12-10;1-7(2)9(8(3)4)10-5-6-11-9;/h8-9H,5-7H2,1-4H3;7-8H,5-6H2,1-4H3;1H4
InChIKeyJQPLCEDPRQGBMN-UHFFFAOYSA-N
MW346.55 g/mol
LogP5.11
Rot. Bonds4

About 2,2-di(propan-2-yl)-1,3-dioxane;2,2-di(propan-2-yl)-1,3-dioxolane;methane

2,2-di(propan-2-yl)-1,3-dioxane;2,2-di(propan-2-yl)-1,3-dioxolane;methane (PubChem CID 158994829) has the molecular formula C20H42O4 and a molecular weight of 346.55 g/mol. Its IUPAC name is 2,2-di(propan-2-yl)-1,3-dioxane;2,2-di(propan-2-yl)-1,3-dioxolane;methane.

Molecular Properties

Compound Name2,2-di(propan-2-yl)-1,3-dioxane;2,2-di(propan-2-yl)-1,3-dioxolane;methane
PubChem CID158994829
Molecular FormulaC20H42O4
Molecular Weight346.55 g/mol
Exact Mass346.31
IUPAC Name2,2-di(propan-2-yl)-1,3-dioxane;2,2-di(propan-2-yl)-1,3-dioxolane;methane
SMILESC.CC(C)C1(C(C)C)OCCCO1.CC(C)C1(C(C)C)OCCO1
InChIInChI=1S/C10H20O2.C9H18O2.CH4/c1-8(2)10(9(3)4)11-6-5-7-12-10;1-7(2)9(8(3)4)10-5-6-11-9;/h8-9H,5-7H2,1-4H3;7-8H,5-6H2,1-4H3;1H4
InChIKeyJQPLCEDPRQGBMN-UHFFFAOYSA-N
XLogP5.11
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.55
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-di(propan-2-yl)-1,3-dioxane;2,2-di(propan-2-yl)-1,3-dioxolane;methane?
The IUPAC name of 2,2-di(propan-2-yl)-1,3-dioxane;2,2-di(propan-2-yl)-1,3-dioxolane;methane (CID 158994829) is 2,2-di(propan-2-yl)-1,3-dioxane;2,2-di(propan-2-yl)-1,3-dioxolane;methane.
What is the SMILES notation for 2,2-di(propan-2-yl)-1,3-dioxane;2,2-di(propan-2-yl)-1,3-dioxolane;methane?
The canonical SMILES for 2,2-di(propan-2-yl)-1,3-dioxane;2,2-di(propan-2-yl)-1,3-dioxolane;methane is C.CC(C)C1(C(C)C)OCCCO1.CC(C)C1(C(C)C)OCCO1.
What is the InChIKey of 2,2-di(propan-2-yl)-1,3-dioxane;2,2-di(propan-2-yl)-1,3-dioxolane;methane?
The InChIKey is JQPLCEDPRQGBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2.C9H18O2.CH4/c1-8(2)10(9(3)4)11-6-5-7-12-10;1-7(2)9(8(3)4)10-5-6-11-9;/h8-9H,5-7H2,1-4H3;7-8H,5-6H2,1-4H3;1H4.
What are the key properties of 2,2-di(propan-2-yl)-1,3-dioxane;2,2-di(propan-2-yl)-1,3-dioxolane;methane?
2,2-di(propan-2-yl)-1,3-dioxane;2,2-di(propan-2-yl)-1,3-dioxolane;methane has a molecular weight of 346.55 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-di(propan-2-yl)-1,3-dioxane;2,2-di(propan-2-yl)-1,3-dioxolane;methane is sourced from PubChem (CID 158994829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).