tridecane-2,6,8-trione

C13H22O3 — CID 154620495

IUPACtridecane-2,6,8-trione
SMILESCCCCCC(=O)CC(=O)CCCC(C)=O
InChIInChI=1S/C13H22O3/c1-3-4-5-8-12(15)10-13(16)9-6-7-11(2)14/h3-10H2,1-2H3
InChIKeyRRBGYNAQMNSKIG-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.85
Rot. Bonds10

About tridecane-2,6,8-trione

tridecane-2,6,8-trione (PubChem CID 154620495) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is tridecane-2,6,8-trione.

Molecular Properties

Compound Nametridecane-2,6,8-trione
PubChem CID154620495
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Nametridecane-2,6,8-trione
SMILESCCCCCC(=O)CC(=O)CCCC(C)=O
InChIInChI=1S/C13H22O3/c1-3-4-5-8-12(15)10-13(16)9-6-7-11(2)14/h3-10H2,1-2H3
InChIKeyRRBGYNAQMNSKIG-UHFFFAOYSA-N
XLogP2.85
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 15360002
heptacosane-10,12-dione
CID 14235516
pentadecane-2,4-dione
CID 529775
octadecakis(hexane);nonan-2-one
CID 173226284
nonan-2-one
CID 13187
decan-2-one
CID 12741
tricosan-2-one
CID 529806
docosan-2-one
CID 522660
nonatriacontan-2-one
CID 141365496
methanol;octan-2-one
CID 158579665
octan-2-one;platinum
CID 174910160
methane;octan-2-one
CID 159061487

Frequently Asked Questions

What is the IUPAC name of tridecane-2,6,8-trione?
The IUPAC name of tridecane-2,6,8-trione (CID 154620495) is tridecane-2,6,8-trione.
What is the SMILES notation for tridecane-2,6,8-trione?
The canonical SMILES for tridecane-2,6,8-trione is CCCCCC(=O)CC(=O)CCCC(C)=O.
What is the InChIKey of tridecane-2,6,8-trione?
The InChIKey is RRBGYNAQMNSKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-3-4-5-8-12(15)10-13(16)9-6-7-11(2)14/h3-10H2,1-2H3.
What are the key properties of tridecane-2,6,8-trione?
tridecane-2,6,8-trione has a molecular weight of 226.32 g/mol, XLogP of 2.85, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tridecane-2,6,8-trione is sourced from PubChem (CID 154620495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).