cyclotridecane-1,2-dione

C13H22O2 — CID 67428267

IUPACcyclotridecane-1,2-dione
SMILESO=C1CCCCCCCCCCCC1=O
InChIInChI=1S/C13H22O2/c14-12-10-8-6-4-2-1-3-5-7-9-11-13(12)15/h1-11H2
InChIKeyYJMNBMCMBNQNFH-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.43
Rot. Bonds

About cyclotridecane-1,2-dione

cyclotridecane-1,2-dione (PubChem CID 67428267) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is cyclotridecane-1,2-dione.

Molecular Properties

Compound Namecyclotridecane-1,2-dione
PubChem CID67428267
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Namecyclotridecane-1,2-dione
SMILESO=C1CCCCCCCCCCCC1=O
InChIInChI=1S/C13H22O2/c14-12-10-8-6-4-2-1-3-5-7-9-11-13(12)15/h1-11H2
InChIKeyYJMNBMCMBNQNFH-UHFFFAOYSA-N
XLogP3.43
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclotridecane-1,2-dione?
The IUPAC name of cyclotridecane-1,2-dione (CID 67428267) is cyclotridecane-1,2-dione.
What is the SMILES notation for cyclotridecane-1,2-dione?
The canonical SMILES for cyclotridecane-1,2-dione is O=C1CCCCCCCCCCCC1=O.
What is the InChIKey of cyclotridecane-1,2-dione?
The InChIKey is YJMNBMCMBNQNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c14-12-10-8-6-4-2-1-3-5-7-9-11-13(12)15/h1-11H2.
What are the key properties of cyclotridecane-1,2-dione?
cyclotridecane-1,2-dione has a molecular weight of 210.32 g/mol, XLogP of 3.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclotridecane-1,2-dione is sourced from PubChem (CID 67428267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).