5,5-dimethyltridecan-6-one

C15H30O — CID 19931387

IUPAC5,5-dimethyltridecan-6-one
SMILESCCCCCCCC(=O)C(C)(C)CCCC
InChIInChI=1S/C15H30O/c1-5-7-9-10-11-12-14(16)15(3,4)13-8-6-2/h5-13H2,1-4H3
InChIKeyZWUWLDZVLJTAGE-UHFFFAOYSA-N
MW226.40 g/mol
LogP5.13
Rot. Bonds10

About 5,5-dimethyltridecan-6-one

5,5-dimethyltridecan-6-one (PubChem CID 19931387) has the molecular formula C15H30O and a molecular weight of 226.40 g/mol. Its IUPAC name is 5,5-dimethyltridecan-6-one.

Molecular Properties

Compound Name5,5-dimethyltridecan-6-one
PubChem CID19931387
Molecular FormulaC15H30O
Molecular Weight226.40 g/mol
Exact Mass226.23
IUPAC Name5,5-dimethyltridecan-6-one
SMILESCCCCCCCC(=O)C(C)(C)CCCC
InChIInChI=1S/C15H30O/c1-5-7-9-10-11-12-14(16)15(3,4)13-8-6-2/h5-13H2,1-4H3
InChIKeyZWUWLDZVLJTAGE-UHFFFAOYSA-N
XLogP5.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500226.40
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-methylpentadecan-3-one
CID 116560229
2-fluoro-2-methyldecan-3-one
CID 14645302
11-octanoyl-11-tridecyltricosane-10,12-dione
CID 141100179
2-amino-2-methyloctadecan-3-one
CID 175961283
4,4-dimethyl-10-(methylamino)decan-5-one
CID 130267652
calcium;hydride;2-hydroxy-2-methyl-3-oxoicosanoic acid
CID 173104352
2,2-dimethylhexadecanamide
CID 23297438
2,2-dimethyldocosanoic acid
CID 23471202
2,2-dimethyldecanamide
CID 22596903
11-amino-11-decanoylhenicosane-10,12-dione;hydrofluoride
CID 173393402
2,2-dimethyloctadecan-3-one;hexadecanoic acid
CID 159228095
3-amino-3-methylhexadecan-4-one
CID 116590430

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyltridecan-6-one?
The IUPAC name of 5,5-dimethyltridecan-6-one (CID 19931387) is 5,5-dimethyltridecan-6-one.
What is the SMILES notation for 5,5-dimethyltridecan-6-one?
The canonical SMILES for 5,5-dimethyltridecan-6-one is CCCCCCCC(=O)C(C)(C)CCCC.
What is the InChIKey of 5,5-dimethyltridecan-6-one?
The InChIKey is ZWUWLDZVLJTAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O/c1-5-7-9-10-11-12-14(16)15(3,4)13-8-6-2/h5-13H2,1-4H3.
What are the key properties of 5,5-dimethyltridecan-6-one?
5,5-dimethyltridecan-6-one has a molecular weight of 226.40 g/mol, XLogP of 5.13, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyltridecan-6-one is sourced from PubChem (CID 19931387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).