diethyl 2-(acetyloxymethoxymethyl)-2-methylpropanedioate

C12H20O7 — CID 91120685

IUPACdiethyl 2-(acetyloxymethoxymethyl)-2-methylpropanedioate
SMILESCCOC(=O)C(C)(COCOC(C)=O)C(=O)OCC
InChIInChI=1S/C12H20O7/c1-5-17-10(14)12(4,11(15)18-6-2)7-16-8-19-9(3)13/h5-8H2,1-4H3
InChIKeyKOKSJCWOKGRDMX-UHFFFAOYSA-N
MW276.28 g/mol
LogP0.66
Rot. Bonds8

About diethyl 2-(acetyloxymethoxymethyl)-2-methylpropanedioate

diethyl 2-(acetyloxymethoxymethyl)-2-methylpropanedioate (PubChem CID 91120685) has the molecular formula C12H20O7 and a molecular weight of 276.28 g/mol. Its IUPAC name is diethyl 2-(acetyloxymethoxymethyl)-2-methylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(acetyloxymethoxymethyl)-2-methylpropanedioate
PubChem CID91120685
Molecular FormulaC12H20O7
Molecular Weight276.28 g/mol
Exact Mass276.12
IUPAC Namediethyl 2-(acetyloxymethoxymethyl)-2-methylpropanedioate
SMILESCCOC(=O)C(C)(COCOC(C)=O)C(=O)OCC
InChIInChI=1S/C12H20O7/c1-5-17-10(14)12(4,11(15)18-6-2)7-16-8-19-9(3)13/h5-8H2,1-4H3
InChIKeyKOKSJCWOKGRDMX-UHFFFAOYSA-N
XLogP0.66
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 diethyl 2-(acetyloxymethoxymethyl)-2-methylpropanedioate?
The IUPAC name of diethyl 2-(acetyloxymethoxymethyl)-2-methylpropanedioate (CID 91120685) is diethyl 2-(acetyloxymethoxymethyl)-2-methylpropanedioate.
What is the SMILES notation for diethyl 2-(acetyloxymethoxymethyl)-2-methylpropanedioate?
The canonical SMILES for diethyl 2-(acetyloxymethoxymethyl)-2-methylpropanedioate is CCOC(=O)C(C)(COCOC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-(acetyloxymethoxymethyl)-2-methylpropanedioate?
The InChIKey is KOKSJCWOKGRDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O7/c1-5-17-10(14)12(4,11(15)18-6-2)7-16-8-19-9(3)13/h5-8H2,1-4H3.
What are the key properties of diethyl 2-(acetyloxymethoxymethyl)-2-methylpropanedioate?
diethyl 2-(acetyloxymethoxymethyl)-2-methylpropanedioate has a molecular weight of 276.28 g/mol, XLogP of 0.66, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(acetyloxymethoxymethyl)-2-methylpropanedioate is sourced from PubChem (CID 91120685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).