(2E,8E,10E)-trideca-2,8,10-trien-4,6-diyne

C13H14 — CID 5281130

IUPAC(2E,8E,10E)-trideca-2,8,10-trien-4,6-diyne
SMILESC/C=C/C#CC#C/C=C/C=C/CC
InChIInChI=1S/C13H14/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,5-6,8,10,12H,4H2,1-2H3/b5-3+,8-6+,12-10+
InChIKeyOUUDSRYJNWAHPD-FIXGFOPZSA-N
MW170.25 g/mol
LogP3.09
Rot. Bonds2

About (2E,8E,10E)-trideca-2,8,10-trien-4,6-diyne

(2E,8E,10E)-trideca-2,8,10-trien-4,6-diyne (PubChem CID 5281130) has the molecular formula C13H14 and a molecular weight of 170.25 g/mol. Its IUPAC name is (2E,8E,10E)-trideca-2,8,10-trien-4,6-diyne.

Molecular Properties

Compound Name(2E,8E,10E)-trideca-2,8,10-trien-4,6-diyne
PubChem CID5281130
Molecular FormulaC13H14
Molecular Weight170.25 g/mol
Exact Mass170.11
IUPAC Name(2E,8E,10E)-trideca-2,8,10-trien-4,6-diyne
SMILESC/C=C/C#CC#C/C=C/C=C/CC
InChIInChI=1S/C13H14/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,5-6,8,10,12H,4H2,1-2H3/b5-3+,8-6+,12-10+
InChIKeyOUUDSRYJNWAHPD-FIXGFOPZSA-N
XLogP3.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 53.09
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 (2E,8E,10E)-trideca-2,8,10-trien-4,6-diyne?
The IUPAC name of (2E,8E,10E)-trideca-2,8,10-trien-4,6-diyne (CID 5281130) is (2E,8E,10E)-trideca-2,8,10-trien-4,6-diyne.
What is the SMILES notation for (2E,8E,10E)-trideca-2,8,10-trien-4,6-diyne?
The canonical SMILES for (2E,8E,10E)-trideca-2,8,10-trien-4,6-diyne is C/C=C/C#CC#C/C=C/C=C/CC.
What is the InChIKey of (2E,8E,10E)-trideca-2,8,10-trien-4,6-diyne?
The InChIKey is OUUDSRYJNWAHPD-FIXGFOPZSA-N. The full InChI is InChI=1S/C13H14/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,5-6,8,10,12H,4H2,1-2H3/b5-3+,8-6+,12-10+.
What are the key properties of (2E,8E,10E)-trideca-2,8,10-trien-4,6-diyne?
(2E,8E,10E)-trideca-2,8,10-trien-4,6-diyne has a molecular weight of 170.25 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,8E,10E)-trideca-2,8,10-trien-4,6-diyne is sourced from PubChem (CID 5281130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).