2,2-dimethyltridecane-5,7-dione

C15H28O2 — CID 139254512

IUPAC2,2-dimethyltridecane-5,7-dione
SMILESCCCCCCC(=O)CC(=O)CCC(C)(C)C
InChIInChI=1S/C15H28O2/c1-5-6-7-8-9-13(16)12-14(17)10-11-15(2,3)4/h5-12H2,1-4H3
InChIKeyAKXKZHBPJXKYCI-UHFFFAOYSA-N
MW240.39 g/mol
LogP4.31
Rot. Bonds9

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

2,2-dimethyltridecane-5,7-dione (PubChem CID 139254512) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is 2,2-dimethyltridecane-5,7-dione.

Molecular Properties

Compound Name2,2-dimethyltridecane-5,7-dione
PubChem CID139254512
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name2,2-dimethyltridecane-5,7-dione
SMILESCCCCCCC(=O)CC(=O)CCC(C)(C)C
InChIInChI=1S/C15H28O2/c1-5-6-7-8-9-13(16)12-14(17)10-11-15(2,3)4/h5-12H2,1-4H3
InChIKeyAKXKZHBPJXKYCI-UHFFFAOYSA-N
XLogP4.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
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'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyldodecan-5-one
CID 114970047
heptacosane-10,12-dione
CID 14235516
2,2-dimethyldodecane-5,8-dione
CID 13333855
N-(5,5-dimethyl-2-oxohexyl)octanamide
CID 166884720
tetradecane-3,5-dione
CID 140998856
1-(decyldisulfanyl)-7,7-dimethyloctan-4-one
CID 164989398
8,8-dimethyl-1-nonylsulfanylnonane-2,4-dione
CID 139763884
16,18-dioxoheptacosanoic acid
CID 101056958
pentacosan-7-one
CID 54551687
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
pentadecan-8-one
CID 13162

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyltridecane-5,7-dione?
The IUPAC name of 2,2-dimethyltridecane-5,7-dione (CID 139254512) is 2,2-dimethyltridecane-5,7-dione.
What is the SMILES notation for 2,2-dimethyltridecane-5,7-dione?
The canonical SMILES for 2,2-dimethyltridecane-5,7-dione is CCCCCCC(=O)CC(=O)CCC(C)(C)C.
What is the InChIKey of 2,2-dimethyltridecane-5,7-dione?
The InChIKey is AKXKZHBPJXKYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2/c1-5-6-7-8-9-13(16)12-14(17)10-11-15(2,3)4/h5-12H2,1-4H3.
What are the key properties of 2,2-dimethyltridecane-5,7-dione?
2,2-dimethyltridecane-5,7-dione has a molecular weight of 240.39 g/mol, XLogP of 4.31, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyltridecane-5,7-dione is sourced from PubChem (CID 139254512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).