tridecan-2-one

C13H26O — CID 11622

IUPACtridecan-2-one
SMILESCCCCCCCCCCCC(C)=O
InChIInChI=1S/C13H26O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h3-12H2,1-2H3
InChIKeyCYIFVRUOHKNECG-UHFFFAOYSA-N
MW198.35 g/mol
LogP4.50
Rot. Bonds10

About tridecan-2-one

tridecan-2-one (PubChem CID 11622) has the molecular formula C13H26O and a molecular weight of 198.35 g/mol. Its IUPAC name is tridecan-2-one.

Molecular Properties

Compound Nametridecan-2-one
PubChem CID11622
Molecular FormulaC13H26O
Molecular Weight198.35 g/mol
Exact Mass198.20
IUPAC Nametridecan-2-one
SMILESCCCCCCCCCCCC(C)=O
InChIInChI=1S/C13H26O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h3-12H2,1-2H3
InChIKeyCYIFVRUOHKNECG-UHFFFAOYSA-N
XLogP4.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 54.50
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 tridecan-2-one?
The IUPAC name of tridecan-2-one (CID 11622) is tridecan-2-one.
What is the SMILES notation for tridecan-2-one?
The canonical SMILES for tridecan-2-one is CCCCCCCCCCCC(C)=O.
What is the InChIKey of tridecan-2-one?
The InChIKey is CYIFVRUOHKNECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h3-12H2,1-2H3.
What are the key properties of tridecan-2-one?
tridecan-2-one has a molecular weight of 198.35 g/mol, XLogP of 4.50, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tridecan-2-one is sourced from PubChem (CID 11622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).