2,2-dimethyltridecan-3-one

C15H30O — CID 13493928

IUPAC2,2-dimethyltridecan-3-one
SMILESCCCCCCCCCCC(=O)C(C)(C)C
InChIInChI=1S/C15H30O/c1-5-6-7-8-9-10-11-12-13-14(16)15(2,3)4/h5-13H2,1-4H3
InChIKeyWQUGTNLJWGTNHA-UHFFFAOYSA-N
MW226.40 g/mol
LogP5.13
Rot. Bonds9

About 2,2-dimethyltridecan-3-one

2,2-dimethyltridecan-3-one (PubChem CID 13493928) has the molecular formula C15H30O and a molecular weight of 226.40 g/mol. Its IUPAC name is 2,2-dimethyltridecan-3-one.

Molecular Properties

Compound Name2,2-dimethyltridecan-3-one
PubChem CID13493928
Molecular FormulaC15H30O
Molecular Weight226.40 g/mol
Exact Mass226.23
IUPAC Name2,2-dimethyltridecan-3-one
SMILESCCCCCCCCCCC(=O)C(C)(C)C
InChIInChI=1S/C15H30O/c1-5-6-7-8-9-10-11-12-13-14(16)15(2,3)4/h5-13H2,1-4H3
InChIKeyWQUGTNLJWGTNHA-UHFFFAOYSA-N
XLogP5.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
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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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyltridecan-3-one?
The IUPAC name of 2,2-dimethyltridecan-3-one (CID 13493928) is 2,2-dimethyltridecan-3-one.
What is the SMILES notation for 2,2-dimethyltridecan-3-one?
The canonical SMILES for 2,2-dimethyltridecan-3-one is CCCCCCCCCCC(=O)C(C)(C)C.
What is the InChIKey of 2,2-dimethyltridecan-3-one?
The InChIKey is WQUGTNLJWGTNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O/c1-5-6-7-8-9-10-11-12-13-14(16)15(2,3)4/h5-13H2,1-4H3.
What are the key properties of 2,2-dimethyltridecan-3-one?
2,2-dimethyltridecan-3-one has a molecular weight of 226.40 g/mol, XLogP of 5.13, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyltridecan-3-one is sourced from PubChem (CID 13493928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).