dimethyl 2-[1-(3-ethoxy-2,3-dioxopropyl)cyclopropyl]propanedioate

C13H18O7 — CID 102087501

IUPACdimethyl 2-[1-(3-ethoxy-2,3-dioxopropyl)cyclopropyl]propanedioate
SMILESCCOC(=O)C(=O)CC1(C(C(=O)OC)C(=O)OC)CC1
InChIInChI=1S/C13H18O7/c1-4-20-10(15)8(14)7-13(5-6-13)9(11(16)18-2)12(17)19-3/h9H,4-7H2,1-3H3
InChIKeyKMUPWILRLYNHHI-UHFFFAOYSA-N
MW286.28 g/mol
LogP0.25
Rot. Bonds7

About dimethyl 2-[1-(3-ethoxy-2,3-dioxopropyl)cyclopropyl]propanedioate

dimethyl 2-[1-(3-ethoxy-2,3-dioxopropyl)cyclopropyl]propanedioate (PubChem CID 102087501) has the molecular formula C13H18O7 and a molecular weight of 286.28 g/mol. Its IUPAC name is dimethyl 2-[1-(3-ethoxy-2,3-dioxopropyl)cyclopropyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[1-(3-ethoxy-2,3-dioxopropyl)cyclopropyl]propanedioate
PubChem CID102087501
Molecular FormulaC13H18O7
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Namedimethyl 2-[1-(3-ethoxy-2,3-dioxopropyl)cyclopropyl]propanedioate
SMILESCCOC(=O)C(=O)CC1(C(C(=O)OC)C(=O)OC)CC1
InChIInChI=1S/C13H18O7/c1-4-20-10(15)8(14)7-13(5-6-13)9(11(16)18-2)12(17)19-3/h9H,4-7H2,1-3H3
InChIKeyKMUPWILRLYNHHI-UHFFFAOYSA-N
XLogP0.25
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 50.25
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': 'diketo_group', 'substructure': 'N/A'}

Analyze dimethyl 2-[1-(3-ethoxy-2,3-dioxopropyl)cyclopropyl]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[1-(3-ethoxy-2,3-dioxopropyl)cyclopropyl]propanedioate?
The IUPAC name of dimethyl 2-[1-(3-ethoxy-2,3-dioxopropyl)cyclopropyl]propanedioate (CID 102087501) is dimethyl 2-[1-(3-ethoxy-2,3-dioxopropyl)cyclopropyl]propanedioate.
What is the SMILES notation for dimethyl 2-[1-(3-ethoxy-2,3-dioxopropyl)cyclopropyl]propanedioate?
The canonical SMILES for dimethyl 2-[1-(3-ethoxy-2,3-dioxopropyl)cyclopropyl]propanedioate is CCOC(=O)C(=O)CC1(C(C(=O)OC)C(=O)OC)CC1.
What is the InChIKey of dimethyl 2-[1-(3-ethoxy-2,3-dioxopropyl)cyclopropyl]propanedioate?
The InChIKey is KMUPWILRLYNHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O7/c1-4-20-10(15)8(14)7-13(5-6-13)9(11(16)18-2)12(17)19-3/h9H,4-7H2,1-3H3.
What are the key properties of dimethyl 2-[1-(3-ethoxy-2,3-dioxopropyl)cyclopropyl]propanedioate?
dimethyl 2-[1-(3-ethoxy-2,3-dioxopropyl)cyclopropyl]propanedioate has a molecular weight of 286.28 g/mol, XLogP of 0.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[1-(3-ethoxy-2,3-dioxopropyl)cyclopropyl]propanedioate is sourced from PubChem (CID 102087501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).