tridec-12-en-1,3-diyne

C13H18 — CID 102185514

IUPACtridec-12-en-1,3-diyne
SMILESC#CC#CCCCCCCCC=C
InChIInChI=1S/C13H18/c1-3-5-7-9-11-13-12-10-8-6-4-2/h1,4H,2,6,8-13H2
InChIKeyGANQSIUHWWJELK-UHFFFAOYSA-N
MW174.29 g/mol
LogP3.54
Rot. Bonds7

About tridec-12-en-1,3-diyne

tridec-12-en-1,3-diyne (PubChem CID 102185514) has the molecular formula C13H18 and a molecular weight of 174.29 g/mol. Its IUPAC name is tridec-12-en-1,3-diyne.

Molecular Properties

Compound Nametridec-12-en-1,3-diyne
PubChem CID102185514
Molecular FormulaC13H18
Molecular Weight174.29 g/mol
Exact Mass174.14
IUPAC Nametridec-12-en-1,3-diyne
SMILESC#CC#CCCCCCCCC=C
InChIInChI=1S/C13H18/c1-3-5-7-9-11-13-12-10-8-6-4-2/h1,4H,2,6,8-13H2
InChIKeyGANQSIUHWWJELK-UHFFFAOYSA-N
XLogP3.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.29
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tridec-12-en-1,3-diyne?
The IUPAC name of tridec-12-en-1,3-diyne (CID 102185514) is tridec-12-en-1,3-diyne.
What is the SMILES notation for tridec-12-en-1,3-diyne?
The canonical SMILES for tridec-12-en-1,3-diyne is C#CC#CCCCCCCCC=C.
What is the InChIKey of tridec-12-en-1,3-diyne?
The InChIKey is GANQSIUHWWJELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18/c1-3-5-7-9-11-13-12-10-8-6-4-2/h1,4H,2,6,8-13H2.
What are the key properties of tridec-12-en-1,3-diyne?
tridec-12-en-1,3-diyne has a molecular weight of 174.29 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tridec-12-en-1,3-diyne is sourced from PubChem (CID 102185514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).