5-ethylundeca-1,4,6-triene

C13H22 — CID 91313816

IUPAC5-ethylundeca-1,4,6-triene
SMILESC=CCC=C(C=CCCCC)CC
InChIInChI=1S/C13H22/c1-4-7-9-10-12-13(6-3)11-8-5-2/h5,10-12H,2,4,6-9H2,1,3H3
InChIKeyPOUNYXZOYWYLHL-UHFFFAOYSA-N
MW178.32 g/mol
LogP4.65
Rot. Bonds7

About 5-ethylundeca-1,4,6-triene

5-ethylundeca-1,4,6-triene (PubChem CID 91313816) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is 5-ethylundeca-1,4,6-triene.

Molecular Properties

Compound Name5-ethylundeca-1,4,6-triene
PubChem CID91313816
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Name5-ethylundeca-1,4,6-triene
SMILESC=CCC=C(C=CCCCC)CC
InChIInChI=1S/C13H22/c1-4-7-9-10-12-13(6-3)11-8-5-2/h5,10-12H,2,4,6-9H2,1,3H3
InChIKeyPOUNYXZOYWYLHL-UHFFFAOYSA-N
XLogP4.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-ethyltetradeca-4,6-diene
CID 91339198
[(4E,6E)-undeca-1,4,6-trien-5-yl]benzene
CID 101219180
ethane;(4Z,6E)-6-ethylnona-1,4,6-triene
CID 143827979
(Z)-dec-5-ene;hex-1-ene
CID 141304086
pentadeca-1,7,10-triene
CID 174048702
hexadeca-1,7,11-triene
CID 174048514
(4Z)-trideca-1,4,6,8-tetraene
CID 59905283
hex-1-ene;zinc
CID 174554611
hex-1-ene;2-methylbut-1-ene
CID 172686626
hexadec-6-ene;hex-1-ene
CID 158850904
benzene;buta-1,3-diene;hex-1-ene
CID 159461110
hex-1-ene;(4E)-4-methylhexa-1,4-diene;5-methylhexa-1,4-diene
CID 6449801

Frequently Asked Questions

What is the IUPAC name of 5-ethylundeca-1,4,6-triene?
The IUPAC name of 5-ethylundeca-1,4,6-triene (CID 91313816) is 5-ethylundeca-1,4,6-triene.
What is the SMILES notation for 5-ethylundeca-1,4,6-triene?
The canonical SMILES for 5-ethylundeca-1,4,6-triene is C=CCC=C(C=CCCCC)CC.
What is the InChIKey of 5-ethylundeca-1,4,6-triene?
The InChIKey is POUNYXZOYWYLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22/c1-4-7-9-10-12-13(6-3)11-8-5-2/h5,10-12H,2,4,6-9H2,1,3H3.
What are the key properties of 5-ethylundeca-1,4,6-triene?
5-ethylundeca-1,4,6-triene has a molecular weight of 178.32 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylundeca-1,4,6-triene is sourced from PubChem (CID 91313816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).