[(4E,6E)-undeca-1,4,6-trien-5-yl]benzene

C17H22 — CID 101219180

IUPAC[(4E,6E)-undeca-1,4,6-trien-5-yl]benzene
SMILESC=CC/C=C(\C=C\CCCC)c1ccccc1
InChIInChI=1S/C17H22/c1-3-5-7-9-13-16(12-6-4-2)17-14-10-8-11-15-17/h4,8-15H,2-3,5-7H2,1H3/b13-9+,16-12+
InChIKeyZZSZUXJXAIUPMD-PWIIIKTLSA-N
MW226.36 g/mol
LogP5.39
Rot. Bonds7

About [(4E,6E)-undeca-1,4,6-trien-5-yl]benzene

[(4E,6E)-undeca-1,4,6-trien-5-yl]benzene (PubChem CID 101219180) has the molecular formula C17H22 and a molecular weight of 226.36 g/mol. Its IUPAC name is [(4E,6E)-undeca-1,4,6-trien-5-yl]benzene.

Molecular Properties

Compound Name[(4E,6E)-undeca-1,4,6-trien-5-yl]benzene
PubChem CID101219180
Molecular FormulaC17H22
Molecular Weight226.36 g/mol
Exact Mass226.17
IUPAC Name[(4E,6E)-undeca-1,4,6-trien-5-yl]benzene
SMILESC=CC/C=C(\C=C\CCCC)c1ccccc1
InChIInChI=1S/C17H22/c1-3-5-7-9-13-16(12-6-4-2)17-14-10-8-11-15-17/h4,8-15H,2-3,5-7H2,1H3/b13-9+,16-12+
InChIKeyZZSZUXJXAIUPMD-PWIIIKTLSA-N
XLogP5.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500226.36
LogP ≤ 55.39
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-ethylundeca-1,4,6-triene
CID 91313816
hex-1-ene;toluene
CID 22480689
[(1E,3E)-2-methylocta-1,3-dienyl]benzene
CID 15953217
benzene;buta-1,3-diene;hex-1-ene
CID 159461110
[(3E)-nona-1,3-dien-2-yl] benzoate
CID 101413594
hex-1-enylbenzene;prop-1-ene
CID 157442084
[(3E)-octa-1,3-dien-2-yl]sulfinylbenzene
CID 46928436
[(3E,5E)-nona-1,3,5-trien-3-yl]benzene
CID 100974520
[(3E,5Z)-1,9-diphenylnona-3,5-dien-5-yl]benzene
CID 16664377
(Z)-dec-5-ene;hex-1-ene
CID 141304086
1-phenylhepta-1,6-dienylbenzene
CID 11021254
[(Z)-1-phenylhept-1-enyl]sulfanylbenzene
CID 10924031

Frequently Asked Questions

What is the IUPAC name of [(4E,6E)-undeca-1,4,6-trien-5-yl]benzene?
The IUPAC name of [(4E,6E)-undeca-1,4,6-trien-5-yl]benzene (CID 101219180) is [(4E,6E)-undeca-1,4,6-trien-5-yl]benzene.
What is the SMILES notation for [(4E,6E)-undeca-1,4,6-trien-5-yl]benzene?
The canonical SMILES for [(4E,6E)-undeca-1,4,6-trien-5-yl]benzene is C=CC/C=C(\C=C\CCCC)c1ccccc1.
What is the InChIKey of [(4E,6E)-undeca-1,4,6-trien-5-yl]benzene?
The InChIKey is ZZSZUXJXAIUPMD-PWIIIKTLSA-N. The full InChI is InChI=1S/C17H22/c1-3-5-7-9-13-16(12-6-4-2)17-14-10-8-11-15-17/h4,8-15H,2-3,5-7H2,1H3/b13-9+,16-12+.
What are the key properties of [(4E,6E)-undeca-1,4,6-trien-5-yl]benzene?
[(4E,6E)-undeca-1,4,6-trien-5-yl]benzene has a molecular weight of 226.36 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E,6E)-undeca-1,4,6-trien-5-yl]benzene is sourced from PubChem (CID 101219180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).