3,6-dimethyl-1,4-dioxane-2,5-dione;2-hydroxypropanoic acid;bis(2-(2-hydroxypropanoyloxy)propanoic acid);methane;dihydrate

C22H42O19 — CID 158474639

About 3,6-dimethyl-1,4-dioxane-2,5-dione;2-hydroxypropanoic acid;bis(2-(2-hydroxypropanoyloxy)propanoic acid);methane;dihydrate

3,6-dimethyl-1,4-dioxane-2,5-dione;2-hydroxypropanoic acid;bis(2-(2-hydroxypropanoyloxy)propanoic acid);methane;dihydrate (PubChem CID 158474639) has the molecular formula C22H42O19 and a molecular weight of 610.56 g/mol. Its IUPAC name is 3,6-dimethyl-1,4-dioxane-2,5-dione;2-hydroxypropanoic acid;bis(2-(2-hydroxypropanoyloxy)propanoic acid);methane;dihydrate.

Molecular Properties

• Compound Name: 3,6-dimethyl-1,4-dioxane-2,5-dione;2-hydroxypropanoic acid;bis(2-(2-hydroxypropanoyloxy)propanoic acid);methane;dihydrate
• PubChem CID: 158474639
• Molecular Formula: C22H42O19
• Molecular Weight: 610.56 g/mol
• Exact Mass: 610.23
• IUPAC Name: 3,6-dimethyl-1,4-dioxane-2,5-dione;2-hydroxypropanoic acid;bis(2-(2-hydroxypropanoyloxy)propanoic acid);methane;dihydrate
• SMILES: C.CC(O)C(=O)O.CC(O)C(=O)OC(C)C(=O)O.CC(O)C(=O)OC(C)C(=O)O.CC1OC(=O)C(C)OC1=O.O.O
• InChI: InChI=1S/2C6H10O5.C6H8O4.C3H6O3.CH4.2H2O/c2*1-3(7)6(10)11-4(2)5(8)9;1-3-5(7)10-4(2)6(8)9-3;1-2(4)3(5)6;;;/h2*3-4,7H,1-2H3,(H,8,9);3-4H,1-2H3;2,4H,1H3,(H,5,6);1H4;2*1H2
• InChIKey: PIBPWYKHSNNQGP-UHFFFAOYSA-N
• XLogP: -2.93
• TPSA: 340.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	610.56
LogP ≤ 5	-2.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-1,4-dioxane-2,5-dione;2-hydroxypropanoic acid;bis(2-(2-hydroxypropanoyloxy)propanoic acid);methane;dihydrate?

The IUPAC name of 3,6-dimethyl-1,4-dioxane-2,5-dione;2-hydroxypropanoic acid;bis(2-(2-hydroxypropanoyloxy)propanoic acid);methane;dihydrate (CID 158474639) is 3,6-dimethyl-1,4-dioxane-2,5-dione;2-hydroxypropanoic acid;bis(2-(2-hydroxypropanoyloxy)propanoic acid);methane;dihydrate.

What is the SMILES notation for 3,6-dimethyl-1,4-dioxane-2,5-dione;2-hydroxypropanoic acid;bis(2-(2-hydroxypropanoyloxy)propanoic acid);methane;dihydrate?

The canonical SMILES for 3,6-dimethyl-1,4-dioxane-2,5-dione;2-hydroxypropanoic acid;bis(2-(2-hydroxypropanoyloxy)propanoic acid);methane;dihydrate is C.CC(O)C(=O)O.CC(O)C(=O)OC(C)C(=O)O.CC(O)C(=O)OC(C)C(=O)O.CC1OC(=O)C(C)OC1=O.O.O.

What is the InChIKey of 3,6-dimethyl-1,4-dioxane-2,5-dione;2-hydroxypropanoic acid;bis(2-(2-hydroxypropanoyloxy)propanoic acid);methane;dihydrate?

The InChIKey is PIBPWYKHSNNQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H10O5.C6H8O4.C3H6O3.CH4.2H2O/c2*1-3(7)6(10)11-4(2)5(8)9;1-3-5(7)10-4(2)6(8)9-3;1-2(4)3(5)6;;;/h2*3-4,7H,1-2H3,(H,8,9);3-4H,1-2H3;2,4H,1H3,(H,5,6);1H4;2*1H2.

What are the key properties of 3,6-dimethyl-1,4-dioxane-2,5-dione;2-hydroxypropanoic acid;bis(2-(2-hydroxypropanoyloxy)propanoic acid);methane;dihydrate?

3,6-dimethyl-1,4-dioxane-2,5-dione;2-hydroxypropanoic acid;bis(2-(2-hydroxypropanoyloxy)propanoic acid);methane;dihydrate has a molecular weight of 610.56 g/mol, XLogP of -2.93, 7 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-dimethyl-1,4-dioxane-2,5-dione;2-hydroxypropanoic acid;bis(2-(2-hydroxypropanoyloxy)propanoic acid);methane;dihydrate is sourced from PubChem (CID 158474639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).