diethyl 2-[1-(2-ethoxy-2-oxoethyl)-2,2-dimethylcyclopropyl]propanedioate

C16H26O6 — CID 12709518

IUPACdiethyl 2-[1-(2-ethoxy-2-oxoethyl)-2,2-dimethylcyclopropyl]propanedioate
SMILESCCOC(=O)CC1(C(C(=O)OCC)C(=O)OCC)CC1(C)C
InChIInChI=1S/C16H26O6/c1-6-20-11(17)9-16(10-15(16,4)5)12(13(18)21-7-2)14(19)22-8-3/h12H,6-10H2,1-5H3
InChIKeyMIWYLRGFKVHTTG-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.10
Rot. Bonds8

About diethyl 2-[1-(2-ethoxy-2-oxoethyl)-2,2-dimethylcyclopropyl]propanedioate

diethyl 2-[1-(2-ethoxy-2-oxoethyl)-2,2-dimethylcyclopropyl]propanedioate (PubChem CID 12709518) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is diethyl 2-[1-(2-ethoxy-2-oxoethyl)-2,2-dimethylcyclopropyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[1-(2-ethoxy-2-oxoethyl)-2,2-dimethylcyclopropyl]propanedioate
PubChem CID12709518
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Namediethyl 2-[1-(2-ethoxy-2-oxoethyl)-2,2-dimethylcyclopropyl]propanedioate
SMILESCCOC(=O)CC1(C(C(=O)OCC)C(=O)OCC)CC1(C)C
InChIInChI=1S/C16H26O6/c1-6-20-11(17)9-16(10-15(16,4)5)12(13(18)21-7-2)14(19)22-8-3/h12H,6-10H2,1-5H3
InChIKeyMIWYLRGFKVHTTG-UHFFFAOYSA-N
XLogP2.10
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[1-(2-ethoxy-2-oxoethyl)-2,2-dimethylcyclopropyl]propanedioate?
The IUPAC name of diethyl 2-[1-(2-ethoxy-2-oxoethyl)-2,2-dimethylcyclopropyl]propanedioate (CID 12709518) is diethyl 2-[1-(2-ethoxy-2-oxoethyl)-2,2-dimethylcyclopropyl]propanedioate.
What is the SMILES notation for diethyl 2-[1-(2-ethoxy-2-oxoethyl)-2,2-dimethylcyclopropyl]propanedioate?
The canonical SMILES for diethyl 2-[1-(2-ethoxy-2-oxoethyl)-2,2-dimethylcyclopropyl]propanedioate is CCOC(=O)CC1(C(C(=O)OCC)C(=O)OCC)CC1(C)C.
What is the InChIKey of diethyl 2-[1-(2-ethoxy-2-oxoethyl)-2,2-dimethylcyclopropyl]propanedioate?
The InChIKey is MIWYLRGFKVHTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O6/c1-6-20-11(17)9-16(10-15(16,4)5)12(13(18)21-7-2)14(19)22-8-3/h12H,6-10H2,1-5H3.
What are the key properties of diethyl 2-[1-(2-ethoxy-2-oxoethyl)-2,2-dimethylcyclopropyl]propanedioate?
diethyl 2-[1-(2-ethoxy-2-oxoethyl)-2,2-dimethylcyclopropyl]propanedioate has a molecular weight of 314.38 g/mol, XLogP of 2.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[1-(2-ethoxy-2-oxoethyl)-2,2-dimethylcyclopropyl]propanedioate is sourced from PubChem (CID 12709518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).