5,5-dimethyltridecane-2,7-dione

C15H28O2 — CID 173128843

IUPAC5,5-dimethyltridecane-2,7-dione
SMILESCCCCCCC(=O)CC(C)(C)CCC(C)=O
InChIInChI=1S/C15H28O2/c1-5-6-7-8-9-14(17)12-15(3,4)11-10-13(2)16/h5-12H2,1-4H3
InChIKeySHQRYXHHUFQXEN-UHFFFAOYSA-N
MW240.39 g/mol
LogP4.31
Rot. Bonds10

About 5,5-dimethyltridecane-2,7-dione

5,5-dimethyltridecane-2,7-dione (PubChem CID 173128843) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is 5,5-dimethyltridecane-2,7-dione.

Molecular Properties

Compound Name5,5-dimethyltridecane-2,7-dione
PubChem CID173128843
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name5,5-dimethyltridecane-2,7-dione
SMILESCCCCCCC(=O)CC(C)(C)CCC(C)=O
InChIInChI=1S/C15H28O2/c1-5-6-7-8-9-14(17)12-15(3,4)11-10-13(2)16/h5-12H2,1-4H3
InChIKeySHQRYXHHUFQXEN-UHFFFAOYSA-N
XLogP4.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.31
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

7,7-dimethyltridecan-2-one
CID 19931393
pentadecane-2,7-dione
CID 15360002
2,2-dihydroxyhexacosan-4-one
CID 141351870
pentadecane-2,4-dione
CID 529775
heptadecane-2,5,8,11-tetrone
CID 12716046
molybdenum;octan-2-one;hydrate
CID 174900945
tricosan-2-one
CID 529806
docosan-2-one
CID 522660
nonan-2-one
CID 13187
decan-2-one
CID 12741
octadecakis(hexane);nonan-2-one
CID 173226284
nonatriacontan-2-one
CID 141365496

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyltridecane-2,7-dione?
The IUPAC name of 5,5-dimethyltridecane-2,7-dione (CID 173128843) is 5,5-dimethyltridecane-2,7-dione.
What is the SMILES notation for 5,5-dimethyltridecane-2,7-dione?
The canonical SMILES for 5,5-dimethyltridecane-2,7-dione is CCCCCCC(=O)CC(C)(C)CCC(C)=O.
What is the InChIKey of 5,5-dimethyltridecane-2,7-dione?
The InChIKey is SHQRYXHHUFQXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2/c1-5-6-7-8-9-14(17)12-15(3,4)11-10-13(2)16/h5-12H2,1-4H3.
What are the key properties of 5,5-dimethyltridecane-2,7-dione?
5,5-dimethyltridecane-2,7-dione has a molecular weight of 240.39 g/mol, XLogP of 4.31, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyltridecane-2,7-dione is sourced from PubChem (CID 173128843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).