(3E,11E)-trideca-1,3,11-trien-5,7,9-triyne

C13H10 — CID 5322028

IUPAC(3E,11E)-trideca-1,3,11-trien-5,7,9-triyne
SMILESC=C/C=C/C#CC#CC#C/C=C/C
InChIInChI=1S/C13H10/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-7H,1H2,2H3/b6-4+,7-5+
InChIKeyKAGUESUDHDXNCN-YDFGWWAZSA-N
MW166.22 g/mol
LogP2.31
Rot. Bonds1

About (3E,11E)-trideca-1,3,11-trien-5,7,9-triyne

(3E,11E)-trideca-1,3,11-trien-5,7,9-triyne (PubChem CID 5322028) has the molecular formula C13H10 and a molecular weight of 166.22 g/mol. Its IUPAC name is (3E,11E)-trideca-1,3,11-trien-5,7,9-triyne.

Molecular Properties

Compound Name(3E,11E)-trideca-1,3,11-trien-5,7,9-triyne
PubChem CID5322028
Molecular FormulaC13H10
Molecular Weight166.22 g/mol
Exact Mass166.08
IUPAC Name(3E,11E)-trideca-1,3,11-trien-5,7,9-triyne
SMILESC=C/C=C/C#CC#CC#C/C=C/C
InChIInChI=1S/C13H10/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-7H,1H2,2H3/b6-4+,7-5+
InChIKeyKAGUESUDHDXNCN-YDFGWWAZSA-N
XLogP2.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,11E)-trideca-1,3,11-trien-5,7,9-triyne?
The IUPAC name of (3E,11E)-trideca-1,3,11-trien-5,7,9-triyne (CID 5322028) is (3E,11E)-trideca-1,3,11-trien-5,7,9-triyne.
What is the SMILES notation for (3E,11E)-trideca-1,3,11-trien-5,7,9-triyne?
The canonical SMILES for (3E,11E)-trideca-1,3,11-trien-5,7,9-triyne is C=C/C=C/C#CC#CC#C/C=C/C.
What is the InChIKey of (3E,11E)-trideca-1,3,11-trien-5,7,9-triyne?
The InChIKey is KAGUESUDHDXNCN-YDFGWWAZSA-N. The full InChI is InChI=1S/C13H10/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-7H,1H2,2H3/b6-4+,7-5+.
What are the key properties of (3E,11E)-trideca-1,3,11-trien-5,7,9-triyne?
(3E,11E)-trideca-1,3,11-trien-5,7,9-triyne has a molecular weight of 166.22 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,11E)-trideca-1,3,11-trien-5,7,9-triyne is sourced from PubChem (CID 5322028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).