tridec-1-en-3-one

C13H24O — CID 11041693

IUPACtridec-1-en-3-one
SMILESC=CC(=O)CCCCCCCCCC
InChIInChI=1S/C13H24O/c1-3-5-6-7-8-9-10-11-12-13(14)4-2/h4H,2-3,5-12H2,1H3
InChIKeyCNJBRDUPIHYDFA-UHFFFAOYSA-N
MW196.33 g/mol
LogP4.27
Rot. Bonds10

About tridec-1-en-3-one

tridec-1-en-3-one (PubChem CID 11041693) has the molecular formula C13H24O and a molecular weight of 196.33 g/mol. Its IUPAC name is tridec-1-en-3-one.

Molecular Properties

Compound Nametridec-1-en-3-one
PubChem CID11041693
Molecular FormulaC13H24O
Molecular Weight196.33 g/mol
Exact Mass196.18
IUPAC Nametridec-1-en-3-one
SMILESC=CC(=O)CCCCCCCCCC
InChIInChI=1S/C13H24O/c1-3-5-6-7-8-9-10-11-12-13(14)4-2/h4H,2-3,5-12H2,1H3
InChIKeyCNJBRDUPIHYDFA-UHFFFAOYSA-N
XLogP4.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.33
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tridec-1-en-3-one?
The IUPAC name of tridec-1-en-3-one (CID 11041693) is tridec-1-en-3-one.
What is the SMILES notation for tridec-1-en-3-one?
The canonical SMILES for tridec-1-en-3-one is C=CC(=O)CCCCCCCCCC.
What is the InChIKey of tridec-1-en-3-one?
The InChIKey is CNJBRDUPIHYDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O/c1-3-5-6-7-8-9-10-11-12-13(14)4-2/h4H,2-3,5-12H2,1H3.
What are the key properties of tridec-1-en-3-one?
tridec-1-en-3-one has a molecular weight of 196.33 g/mol, XLogP of 4.27, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tridec-1-en-3-one is sourced from PubChem (CID 11041693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).