bis[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 2,2-diethylpropanedioate

C21H40O6 — CID 91693646

IUPACbis[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 2,2-diethylpropanedioate
SMILESCCC(CC)(C(=O)OC(C)COC(C)(C)C)C(=O)OC(C)COC(C)(C)C
InChIInChI=1S/C21H40O6/c1-11-21(12-2,17(22)26-15(3)13-24-19(5,6)7)18(23)27-16(4)14-25-20(8,9)10/h15-16H,11-14H2,1-10H3
InChIKeyVRGDRQIILBDECD-UHFFFAOYSA-N
MW388.55 g/mol
LogP4.29
Rot. Bonds10

About bis[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 2,2-diethylpropanedioate

bis[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 2,2-diethylpropanedioate (PubChem CID 91693646) has the molecular formula C21H40O6 and a molecular weight of 388.55 g/mol. Its IUPAC name is bis[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 2,2-diethylpropanedioate.

Molecular Properties

Compound Namebis[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 2,2-diethylpropanedioate
PubChem CID91693646
Molecular FormulaC21H40O6
Molecular Weight388.55 g/mol
Exact Mass388.28
IUPAC Namebis[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 2,2-diethylpropanedioate
SMILESCCC(CC)(C(=O)OC(C)COC(C)(C)C)C(=O)OC(C)COC(C)(C)C
InChIInChI=1S/C21H40O6/c1-11-21(12-2,17(22)26-15(3)13-24-19(5,6)7)18(23)27-16(4)14-25-20(8,9)10/h15-16H,11-14H2,1-10H3
InChIKeyVRGDRQIILBDECD-UHFFFAOYSA-N
XLogP4.29
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 2,2-diethylpropanedioate?
The IUPAC name of bis[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 2,2-diethylpropanedioate (CID 91693646) is bis[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 2,2-diethylpropanedioate.
What is the SMILES notation for bis[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 2,2-diethylpropanedioate?
The canonical SMILES for bis[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 2,2-diethylpropanedioate is CCC(CC)(C(=O)OC(C)COC(C)(C)C)C(=O)OC(C)COC(C)(C)C.
What is the InChIKey of bis[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 2,2-diethylpropanedioate?
The InChIKey is VRGDRQIILBDECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O6/c1-11-21(12-2,17(22)26-15(3)13-24-19(5,6)7)18(23)27-16(4)14-25-20(8,9)10/h15-16H,11-14H2,1-10H3.
What are the key properties of bis[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 2,2-diethylpropanedioate?
bis[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 2,2-diethylpropanedioate has a molecular weight of 388.55 g/mol, XLogP of 4.29, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 2,2-diethylpropanedioate is sourced from PubChem (CID 91693646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).