tridec-6-yn-3-one

C13H22O — CID 86013605

IUPACtridec-6-yn-3-one
SMILESCCCCCCC#CCCC(=O)CC
InChIInChI=1S/C13H22O/c1-3-5-6-7-8-9-10-11-12-13(14)4-2/h3-8,11-12H2,1-2H3
InChIKeyIEWBRSPTXFXBRP-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.72
Rot. Bonds7

About tridec-6-yn-3-one

tridec-6-yn-3-one (PubChem CID 86013605) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is tridec-6-yn-3-one.

Molecular Properties

Compound Nametridec-6-yn-3-one
PubChem CID86013605
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Nametridec-6-yn-3-one
SMILESCCCCCCC#CCCC(=O)CC
InChIInChI=1S/C13H22O/c1-3-5-6-7-8-9-10-11-12-13(14)4-2/h3-8,11-12H2,1-2H3
InChIKeyIEWBRSPTXFXBRP-UHFFFAOYSA-N
XLogP3.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tridec-6-yn-3-one?
The IUPAC name of tridec-6-yn-3-one (CID 86013605) is tridec-6-yn-3-one.
What is the SMILES notation for tridec-6-yn-3-one?
The canonical SMILES for tridec-6-yn-3-one is CCCCCCC#CCCC(=O)CC.
What is the InChIKey of tridec-6-yn-3-one?
The InChIKey is IEWBRSPTXFXBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-3-5-6-7-8-9-10-11-12-13(14)4-2/h3-8,11-12H2,1-2H3.
What are the key properties of tridec-6-yn-3-one?
tridec-6-yn-3-one has a molecular weight of 194.32 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tridec-6-yn-3-one is sourced from PubChem (CID 86013605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).