7,7-dimethyltridecan-2-one

C15H30O — CID 19931393

IUPAC7,7-dimethyltridecan-2-one
SMILESCCCCCCC(C)(C)CCCCC(C)=O
InChIInChI=1S/C15H30O/c1-5-6-7-9-12-15(3,4)13-10-8-11-14(2)16/h5-13H2,1-4H3
InChIKeyIEKKUHRYALGRCA-UHFFFAOYSA-N
MW226.40 g/mol
LogP5.13
Rot. Bonds10

About 7,7-dimethyltridecan-2-one

7,7-dimethyltridecan-2-one (PubChem CID 19931393) has the molecular formula C15H30O and a molecular weight of 226.40 g/mol. Its IUPAC name is 7,7-dimethyltridecan-2-one.

Molecular Properties

Compound Name7,7-dimethyltridecan-2-one
PubChem CID19931393
Molecular FormulaC15H30O
Molecular Weight226.40 g/mol
Exact Mass226.23
IUPAC Name7,7-dimethyltridecan-2-one
SMILESCCCCCCC(C)(C)CCCCC(C)=O
InChIInChI=1S/C15H30O/c1-5-6-7-9-12-15(3,4)13-10-8-11-14(2)16/h5-13H2,1-4H3
InChIKeyIEKKUHRYALGRCA-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

molybdenum;octan-2-one;hydrate
CID 174900945
tricosan-2-one
CID 529806
docosan-2-one
CID 522660
octadecakis(hexane);nonan-2-one
CID 173226284
nonan-2-one
CID 13187
decan-2-one
CID 12741
nonatriacontan-2-one
CID 141365496
methanol;octan-2-one
CID 158579665
octan-2-one;platinum
CID 174910160
methane;octan-2-one
CID 159061487
nickel;octan-2-one
CID 174810035
sodium;ethane;heptadecan-2-one
CID 167668217

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyltridecan-2-one?
The IUPAC name of 7,7-dimethyltridecan-2-one (CID 19931393) is 7,7-dimethyltridecan-2-one.
What is the SMILES notation for 7,7-dimethyltridecan-2-one?
The canonical SMILES for 7,7-dimethyltridecan-2-one is CCCCCCC(C)(C)CCCCC(C)=O.
What is the InChIKey of 7,7-dimethyltridecan-2-one?
The InChIKey is IEKKUHRYALGRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O/c1-5-6-7-9-12-15(3,4)13-10-8-11-14(2)16/h5-13H2,1-4H3.
What are the key properties of 7,7-dimethyltridecan-2-one?
7,7-dimethyltridecan-2-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 7,7-dimethyltridecan-2-one is sourced from PubChem (CID 19931393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).