tridecane-4,9-dione

C13H24O2 — CID 166698782

IUPACtridecane-4,9-dione
SMILESCCCCC(=O)CCCCC(=O)CCC
InChIInChI=1S/C13H24O2/c1-3-5-9-13(15)11-7-6-10-12(14)8-4-2/h3-11H2,1-2H3
InChIKeyNGAZVVWDODIENX-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.68
Rot. Bonds10

About tridecane-4,9-dione

tridecane-4,9-dione (PubChem CID 166698782) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is tridecane-4,9-dione.

Molecular Properties

Compound Nametridecane-4,9-dione
PubChem CID166698782
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Nametridecane-4,9-dione
SMILESCCCCC(=O)CCCCC(=O)CCC
InChIInChI=1S/C13H24O2/c1-3-5-9-13(15)11-7-6-10-12(14)8-4-2/h3-11H2,1-2H3
InChIKeyNGAZVVWDODIENX-UHFFFAOYSA-N
XLogP3.68
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methanol;octan-4-one
CID 174820687
icosane-4,15-dione
CID 123287171
octadecan-4-one
CID 551672
tridecane-4,10-dione
CID 158766358
methanamine;nonan-4-one
CID 174439685
dodecan-5-one
CID 29771
decan-4-one;heptan-3-one
CID 158463149
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
nonatriacontane-8,29-dione
CID 150237018
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888

Frequently Asked Questions

What is the IUPAC name of tridecane-4,9-dione?
The IUPAC name of tridecane-4,9-dione (CID 166698782) is tridecane-4,9-dione.
What is the SMILES notation for tridecane-4,9-dione?
The canonical SMILES for tridecane-4,9-dione is CCCCC(=O)CCCCC(=O)CCC.
What is the InChIKey of tridecane-4,9-dione?
The InChIKey is NGAZVVWDODIENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-3-5-9-13(15)11-7-6-10-12(14)8-4-2/h3-11H2,1-2H3.
What are the key properties of tridecane-4,9-dione?
tridecane-4,9-dione has a molecular weight of 212.33 g/mol, XLogP of 3.68, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tridecane-4,9-dione is sourced from PubChem (CID 166698782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).