diethyl 2-[(2-ethoxycarbonyl-3,3-dimethyloxiran-2-yl)methyl]propanedioate

C15H24O7 — CID 10710500

IUPACdiethyl 2-[(2-ethoxycarbonyl-3,3-dimethyloxiran-2-yl)methyl]propanedioate
SMILESCCOC(=O)C(CC1(C(=O)OCC)OC1(C)C)C(=O)OCC
InChIInChI=1S/C15H24O7/c1-6-19-11(16)10(12(17)20-7-2)9-15(13(18)21-8-3)14(4,5)22-15/h10H,6-9H2,1-5H3
InChIKeyRLGNIJLGAFCTTF-UHFFFAOYSA-N
MW316.35 g/mol
LogP1.23
Rot. Bonds8

About diethyl 2-[(2-ethoxycarbonyl-3,3-dimethyloxiran-2-yl)methyl]propanedioate

diethyl 2-[(2-ethoxycarbonyl-3,3-dimethyloxiran-2-yl)methyl]propanedioate (PubChem CID 10710500) has the molecular formula C15H24O7 and a molecular weight of 316.35 g/mol. Its IUPAC name is diethyl 2-[(2-ethoxycarbonyl-3,3-dimethyloxiran-2-yl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2-ethoxycarbonyl-3,3-dimethyloxiran-2-yl)methyl]propanedioate
PubChem CID10710500
Molecular FormulaC15H24O7
Molecular Weight316.35 g/mol
Exact Mass316.15
IUPAC Namediethyl 2-[(2-ethoxycarbonyl-3,3-dimethyloxiran-2-yl)methyl]propanedioate
SMILESCCOC(=O)C(CC1(C(=O)OCC)OC1(C)C)C(=O)OCC
InChIInChI=1S/C15H24O7/c1-6-19-11(16)10(12(17)20-7-2)9-15(13(18)21-8-3)14(4,5)22-15/h10H,6-9H2,1-5H3
InChIKeyRLGNIJLGAFCTTF-UHFFFAOYSA-N
XLogP1.23
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 51.23
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(2-methyl-1,3-dioxolan-2-yl)methyl]propanedioate
CID 131876842
ethyl 2-ethyl-1-oxaspiro[2.2]pentane-2-carboxylate
CID 15207484
ethyl 2-ethyl-3,3-dipropyloxirane-2-carboxylate
CID 79298033
ethyl 4,4-dimethyl-2-propyl-1-oxaspiro[2.4]heptane-2-carboxylate
CID 83047841
ethyl 2,3-diethyl-3-(2-methylbutyl)oxirane-2-carboxylate
CID 79299561
tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate
CID 76973343
ethyl 2-ethyl-1-oxaspiro[2.7]decane-2-carboxylate
CID 79299007
ethyl 2,2-bis(4-methyloxan-4-yl)acetate
CID 175344737
ethyl 6,6-dioxo-2-propyl-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate
CID 83046824
diethyl 2-(iodomethyl)propanedioate
CID 71339629
ethyl 3-methyl-3-(2-methylphenyl)-2-propyloxirane-2-carboxylate
CID 83048631
ethyl 1-(3-ethoxy-2-hydroxy-3-oxopropyl)cyclopropane-1-carboxylate
CID 155619939

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2-ethoxycarbonyl-3,3-dimethyloxiran-2-yl)methyl]propanedioate?
The IUPAC name of diethyl 2-[(2-ethoxycarbonyl-3,3-dimethyloxiran-2-yl)methyl]propanedioate (CID 10710500) is diethyl 2-[(2-ethoxycarbonyl-3,3-dimethyloxiran-2-yl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(2-ethoxycarbonyl-3,3-dimethyloxiran-2-yl)methyl]propanedioate?
The canonical SMILES for diethyl 2-[(2-ethoxycarbonyl-3,3-dimethyloxiran-2-yl)methyl]propanedioate is CCOC(=O)C(CC1(C(=O)OCC)OC1(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2-ethoxycarbonyl-3,3-dimethyloxiran-2-yl)methyl]propanedioate?
The InChIKey is RLGNIJLGAFCTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O7/c1-6-19-11(16)10(12(17)20-7-2)9-15(13(18)21-8-3)14(4,5)22-15/h10H,6-9H2,1-5H3.
What are the key properties of diethyl 2-[(2-ethoxycarbonyl-3,3-dimethyloxiran-2-yl)methyl]propanedioate?
diethyl 2-[(2-ethoxycarbonyl-3,3-dimethyloxiran-2-yl)methyl]propanedioate has a molecular weight of 316.35 g/mol, XLogP of 1.23, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2-ethoxycarbonyl-3,3-dimethyloxiran-2-yl)methyl]propanedioate is sourced from PubChem (CID 10710500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).