diethyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanedioate

C12H20O7 — CID 71545959

IUPACdiethyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanedioate
SMILESCCOC(=O)C(OC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C12H20O7/c1-6-16-9(13)8(10(14)17-7-2)18-11(15)19-12(3,4)5/h8H,6-7H2,1-5H3
InChIKeyUZHWXCJVHVFWQQ-UHFFFAOYSA-N
MW276.28 g/mol
LogP1.43
Rot. Bonds5

About diethyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanedioate

diethyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanedioate (PubChem CID 71545959) has the molecular formula C12H20O7 and a molecular weight of 276.28 g/mol. Its IUPAC name is diethyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanedioate
PubChem CID71545959
Molecular FormulaC12H20O7
Molecular Weight276.28 g/mol
Exact Mass276.12
IUPAC Namediethyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanedioate
SMILESCCOC(=O)C(OC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C12H20O7/c1-6-16-9(13)8(10(14)17-7-2)18-11(15)19-12(3,4)5/h8H,6-7H2,1-5H3
InChIKeyUZHWXCJVHVFWQQ-UHFFFAOYSA-N
XLogP1.43
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Diethyl acetoxymalonate
CID 79603
2,3-Diethoxy-propionic acid, ethyl ester
CID 568527
2,2-Diethyl 1,3-dioxolane-2,2-dicarboxylate
CID 12347879
Ethyl 2,2-diethoxy-3-oxopropanoate
CID 11183313
Ethyl 2,3,3-triethoxypropanoate
CID 85871046
Diethyl methoxymalonate
CID 575727
Diethyl ethoxypropanedioate
CID 12196926
Diethyl 2-isopropoxymalonate
CID 15638223
Dimethyl-2,5-dioxahexane dicarboxylate
CID 132277935
Ethyl 2-butoxycarbonyloxy-2-methylpropanoate
CID 347707
2-Propionyloxymalonic acid, dimethyl ester
CID 545131
Diethyl 2-(1,3-diethoxy-1,3-dioxopropan-2-yl)oxypropanedioate
CID 23337202

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanedioate?
The IUPAC name of diethyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanedioate (CID 71545959) is diethyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanedioate.
What is the SMILES notation for diethyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanedioate?
The canonical SMILES for diethyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanedioate is CCOC(=O)C(OC(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanedioate?
The InChIKey is UZHWXCJVHVFWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O7/c1-6-16-9(13)8(10(14)17-7-2)18-11(15)19-12(3,4)5/h8H,6-7H2,1-5H3.
What are the key properties of diethyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanedioate?
diethyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanedioate has a molecular weight of 276.28 g/mol, XLogP of 1.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanedioate is sourced from PubChem (CID 71545959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).