ethyl 2-oxocyclotridecane-1-carboxylate

C16H28O3 — CID 10901620

IUPACethyl 2-oxocyclotridecane-1-carboxylate
SMILESCCOC(=O)C1CCCCCCCCCCCC1=O
InChIInChI=1S/C16H28O3/c1-2-19-16(18)14-12-10-8-6-4-3-5-7-9-11-13-15(14)17/h14H,2-13H2,1H3
InChIKeyNPCVXHMHPIUEJC-UHFFFAOYSA-N
MW268.40 g/mol
LogP4.04
Rot. Bonds2

About ethyl 2-oxocyclotridecane-1-carboxylate

ethyl 2-oxocyclotridecane-1-carboxylate (PubChem CID 10901620) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is ethyl 2-oxocyclotridecane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxocyclotridecane-1-carboxylate
PubChem CID10901620
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Nameethyl 2-oxocyclotridecane-1-carboxylate
SMILESCCOC(=O)C1CCCCCCCCCCCC1=O
InChIInChI=1S/C16H28O3/c1-2-19-16(18)14-12-10-8-6-4-3-5-7-9-11-13-15(14)17/h14H,2-13H2,1H3
InChIKeyNPCVXHMHPIUEJC-UHFFFAOYSA-N
XLogP4.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 2-oxocyclotridecane-1-carboxylate 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 ethyl 2-oxocyclotridecane-1-carboxylate?
The IUPAC name of ethyl 2-oxocyclotridecane-1-carboxylate (CID 10901620) is ethyl 2-oxocyclotridecane-1-carboxylate.
What is the SMILES notation for ethyl 2-oxocyclotridecane-1-carboxylate?
The canonical SMILES for ethyl 2-oxocyclotridecane-1-carboxylate is CCOC(=O)C1CCCCCCCCCCCC1=O.
What is the InChIKey of ethyl 2-oxocyclotridecane-1-carboxylate?
The InChIKey is NPCVXHMHPIUEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-2-19-16(18)14-12-10-8-6-4-3-5-7-9-11-13-15(14)17/h14H,2-13H2,1H3.
What are the key properties of ethyl 2-oxocyclotridecane-1-carboxylate?
ethyl 2-oxocyclotridecane-1-carboxylate has a molecular weight of 268.40 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxocyclotridecane-1-carboxylate is sourced from PubChem (CID 10901620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).