cyclotrideca-2,8-diyn-1-one

C13H16O — CID 11137882

IUPACcyclotrideca-2,8-diyn-1-one
SMILESO=C1C#CCCCCC#CCCCC1
InChIInChI=1S/C13H16O/c14-13-11-9-7-5-3-1-2-4-6-8-10-12-13/h1,3,5-8,10,12H2
InChIKeyBRTNELVQJQXOSI-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.70
Rot. Bonds

About cyclotrideca-2,8-diyn-1-one

cyclotrideca-2,8-diyn-1-one (PubChem CID 11137882) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is cyclotrideca-2,8-diyn-1-one.

Molecular Properties

Compound Namecyclotrideca-2,8-diyn-1-one
PubChem CID11137882
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Namecyclotrideca-2,8-diyn-1-one
SMILESO=C1C#CCCCCC#CCCCC1
InChIInChI=1S/C13H16O/c14-13-11-9-7-5-3-1-2-4-6-8-10-12-13/h1,3,5-8,10,12H2
InChIKeyBRTNELVQJQXOSI-UHFFFAOYSA-N
XLogP2.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclotrideca-2,8-diyn-1-one?
The IUPAC name of cyclotrideca-2,8-diyn-1-one (CID 11137882) is cyclotrideca-2,8-diyn-1-one.
What is the SMILES notation for cyclotrideca-2,8-diyn-1-one?
The canonical SMILES for cyclotrideca-2,8-diyn-1-one is O=C1C#CCCCCC#CCCCC1.
What is the InChIKey of cyclotrideca-2,8-diyn-1-one?
The InChIKey is BRTNELVQJQXOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O/c14-13-11-9-7-5-3-1-2-4-6-8-10-12-13/h1,3,5-8,10,12H2.
What are the key properties of cyclotrideca-2,8-diyn-1-one?
cyclotrideca-2,8-diyn-1-one has a molecular weight of 188.27 g/mol, XLogP of 2.70, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclotrideca-2,8-diyn-1-one is sourced from PubChem (CID 11137882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).