trideca-1,4,11-triene

C13H22 — CID 172759150

IUPACtrideca-1,4,11-triene
SMILESC=CCC=CCCCCCC=CC
InChIInChI=1S/C13H22/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-4,6-7,9H,1,5,8,10-13H2,2H3
InChIKeyLLDREWPOFNTQEF-UHFFFAOYSA-N
MW178.32 g/mol
LogP4.65
Rot. Bonds8

About trideca-1,4,11-triene

trideca-1,4,11-triene (PubChem CID 172759150) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is trideca-1,4,11-triene.

Molecular Properties

Compound Nametrideca-1,4,11-triene
PubChem CID172759150
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Nametrideca-1,4,11-triene
SMILESC=CCC=CCCCCCC=CC
InChIInChI=1S/C13H22/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-4,6-7,9H,1,5,8,10-13H2,2H3
InChIKeyLLDREWPOFNTQEF-UHFFFAOYSA-N
XLogP4.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 54.65
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'}

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Related Compounds

dodeca-1,4,10-triene
CID 174048310
hentriaconta-2,10,29-triene
CID 150025785
icosa-2,10,18-triene
CID 74063823
(4Z)-dodeca-1,4-diene
CID 12525542
pentadeca-1,4,8-triene
CID 174048494
hexadeca-1,4,8-triene
CID 174048525
pentadeca-1,4,9-triene
CID 174048539
bis(dodeca-2,10-diene);methane
CID 159815244
hexa-1,4-diene
CID 163631115
trideca-9,12-dienoic acid
CID 140680246
hexa-1,4-diene;hydrate
CID 162019515
tetracosa-20,23-dien-10-one
CID 123873281

Frequently Asked Questions

What is the IUPAC name of trideca-1,4,11-triene?
The IUPAC name of trideca-1,4,11-triene (CID 172759150) is trideca-1,4,11-triene.
What is the SMILES notation for trideca-1,4,11-triene?
The canonical SMILES for trideca-1,4,11-triene is C=CCC=CCCCCCC=CC.
What is the InChIKey of trideca-1,4,11-triene?
The InChIKey is LLDREWPOFNTQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-4,6-7,9H,1,5,8,10-13H2,2H3.
What are the key properties of trideca-1,4,11-triene?
trideca-1,4,11-triene has a molecular weight of 178.32 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trideca-1,4,11-triene is sourced from PubChem (CID 172759150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).