diethyl 2-[(2-methyl-1,3-dioxolan-2-yl)methyl]propanedioate

C12H20O6 — CID 131876842

IUPACdiethyl 2-[(2-methyl-1,3-dioxolan-2-yl)methyl]propanedioate
SMILESCCOC(=O)C(CC1(C)OCCO1)C(=O)OCC
InChIInChI=1S/C12H20O6/c1-4-15-10(13)9(11(14)16-5-2)8-12(3)17-6-7-18-12/h9H,4-8H2,1-3H3
InChIKeyOOJMTKGXMVEBJD-UHFFFAOYSA-N
MW260.29 g/mol
LogP0.88
Rot. Bonds6

About diethyl 2-[(2-methyl-1,3-dioxolan-2-yl)methyl]propanedioate

diethyl 2-[(2-methyl-1,3-dioxolan-2-yl)methyl]propanedioate (PubChem CID 131876842) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is diethyl 2-[(2-methyl-1,3-dioxolan-2-yl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2-methyl-1,3-dioxolan-2-yl)methyl]propanedioate
PubChem CID131876842
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Namediethyl 2-[(2-methyl-1,3-dioxolan-2-yl)methyl]propanedioate
SMILESCCOC(=O)C(CC1(C)OCCO1)C(=O)OCC
InChIInChI=1S/C12H20O6/c1-4-15-10(13)9(11(14)16-5-2)8-12(3)17-6-7-18-12/h9H,4-8H2,1-3H3
InChIKeyOOJMTKGXMVEBJD-UHFFFAOYSA-N
XLogP0.88
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.88
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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Related Compounds

diethyl 2-[(2-ethoxycarbonyl-3,3-dimethyloxiran-2-yl)methyl]propanedioate
CID 10710500
ethyl (E,4R,5R)-5-hydroxy-2,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enoate
CID 46849797
ethyl 2,2-bis(4-methyloxan-4-yl)acetate
CID 175344737
tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate
CID 76973343
dimethylphosphane;ethyl 2-ethyl-3-oxobutanoate
CID 174367125
diethyl 2,7-diacetyloct-4-ynedioate
CID 19777474
diethyl 2-(iodomethyl)propanedioate
CID 71339629
ethyl (2R)-2-bromopropanoate
CID 7003709
2-[(2-methyl-1,3-dioxolan-2-yl)methyl]propane-1,3-diol
CID 86098194
diethyl 2-(4,5-dimethyl-2-methylidenehex-4-enyl)propanedioate
CID 12023810
ethyl 2-(2-chloroethyl)-3-oxobutanoate
CID 156705463
ethane;ethyl 2-acetylhexanoate
CID 90770730

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2-methyl-1,3-dioxolan-2-yl)methyl]propanedioate?
The IUPAC name of diethyl 2-[(2-methyl-1,3-dioxolan-2-yl)methyl]propanedioate (CID 131876842) is diethyl 2-[(2-methyl-1,3-dioxolan-2-yl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(2-methyl-1,3-dioxolan-2-yl)methyl]propanedioate?
The canonical SMILES for diethyl 2-[(2-methyl-1,3-dioxolan-2-yl)methyl]propanedioate is CCOC(=O)C(CC1(C)OCCO1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2-methyl-1,3-dioxolan-2-yl)methyl]propanedioate?
The InChIKey is OOJMTKGXMVEBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6/c1-4-15-10(13)9(11(14)16-5-2)8-12(3)17-6-7-18-12/h9H,4-8H2,1-3H3.
What are the key properties of diethyl 2-[(2-methyl-1,3-dioxolan-2-yl)methyl]propanedioate?
diethyl 2-[(2-methyl-1,3-dioxolan-2-yl)methyl]propanedioate has a molecular weight of 260.29 g/mol, XLogP of 0.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2-methyl-1,3-dioxolan-2-yl)methyl]propanedioate is sourced from PubChem (CID 131876842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).