[3-(2-hydroxypropan-2-yloxy)-2-methylpropanoyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate

C15H26O7 — CID 154951436

IUPAC[3-(2-hydroxypropan-2-yloxy)-2-methylpropanoyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate
SMILESCC(COC(C)(C)O)C(=O)OC(=O)C1(C)COC(C)(C)OC1
InChIInChI=1S/C15H26O7/c1-10(7-19-13(2,3)18)11(16)22-12(17)15(6)8-20-14(4,5)21-9-15/h10,18H,7-9H2,1-6H3
InChIKeyACJMWDJZCKEETK-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.23
Rot. Bonds5

About [3-(2-hydroxypropan-2-yloxy)-2-methylpropanoyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate

[3-(2-hydroxypropan-2-yloxy)-2-methylpropanoyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate (PubChem CID 154951436) has the molecular formula C15H26O7 and a molecular weight of 318.37 g/mol. Its IUPAC name is [3-(2-hydroxypropan-2-yloxy)-2-methylpropanoyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate.

Molecular Properties

Compound Name[3-(2-hydroxypropan-2-yloxy)-2-methylpropanoyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate
PubChem CID154951436
Molecular FormulaC15H26O7
Molecular Weight318.37 g/mol
Exact Mass318.17
IUPAC Name[3-(2-hydroxypropan-2-yloxy)-2-methylpropanoyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate
SMILESCC(COC(C)(C)O)C(=O)OC(=O)C1(C)COC(C)(C)OC1
InChIInChI=1S/C15H26O7/c1-10(7-19-13(2,3)18)11(16)22-12(17)15(6)8-20-14(4,5)21-9-15/h10,18H,7-9H2,1-6H3
InChIKeyACJMWDJZCKEETK-UHFFFAOYSA-N
XLogP1.23
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(2-hydroxypropan-2-yloxy)-2-methylpropanoyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate?
The IUPAC name of [3-(2-hydroxypropan-2-yloxy)-2-methylpropanoyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate (CID 154951436) is [3-(2-hydroxypropan-2-yloxy)-2-methylpropanoyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate.
What is the SMILES notation for [3-(2-hydroxypropan-2-yloxy)-2-methylpropanoyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate?
The canonical SMILES for [3-(2-hydroxypropan-2-yloxy)-2-methylpropanoyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate is CC(COC(C)(C)O)C(=O)OC(=O)C1(C)COC(C)(C)OC1.
What is the InChIKey of [3-(2-hydroxypropan-2-yloxy)-2-methylpropanoyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate?
The InChIKey is ACJMWDJZCKEETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O7/c1-10(7-19-13(2,3)18)11(16)22-12(17)15(6)8-20-14(4,5)21-9-15/h10,18H,7-9H2,1-6H3.
What are the key properties of [3-(2-hydroxypropan-2-yloxy)-2-methylpropanoyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate?
[3-(2-hydroxypropan-2-yloxy)-2-methylpropanoyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate has a molecular weight of 318.37 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-hydroxypropan-2-yloxy)-2-methylpropanoyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 154951436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).