[(6E)-5-methyl-3-(2-phenylethyl)dodeca-3,4,6-trienyl]benzene

C27H34 — CID 11291313

IUPAC[(6E)-5-methyl-3-(2-phenylethyl)dodeca-3,4,6-trienyl]benzene
SMILESCCCCC/C=C/C(C)=C=C(CCc1ccccc1)CCc1ccccc1
InChIInChI=1S/C27H34/c1-3-4-5-6-9-14-24(2)23-27(21-19-25-15-10-7-11-16-25)22-20-26-17-12-8-13-18-26/h7-18H,3-6,19-22H2,1-2H3/b14-9+
InChIKeyQORICFDURMICEQ-NTEUORMPSA-N
MW358.57 g/mol
LogP7.86
Rot. Bonds11

About [(6E)-5-methyl-3-(2-phenylethyl)dodeca-3,4,6-trienyl]benzene

[(6E)-5-methyl-3-(2-phenylethyl)dodeca-3,4,6-trienyl]benzene (PubChem CID 11291313) has the molecular formula C27H34 and a molecular weight of 358.57 g/mol. Its IUPAC name is [(6E)-5-methyl-3-(2-phenylethyl)dodeca-3,4,6-trienyl]benzene.

Molecular Properties

Compound Name[(6E)-5-methyl-3-(2-phenylethyl)dodeca-3,4,6-trienyl]benzene
PubChem CID11291313
Molecular FormulaC27H34
Molecular Weight358.57 g/mol
Exact Mass358.27
IUPAC Name[(6E)-5-methyl-3-(2-phenylethyl)dodeca-3,4,6-trienyl]benzene
SMILESCCCCC/C=C/C(C)=C=C(CCc1ccccc1)CCc1ccccc1
InChIInChI=1S/C27H34/c1-3-4-5-6-9-14-24(2)23-27(21-19-25-15-10-7-11-16-25)22-20-26-17-12-8-13-18-26/h7-18H,3-6,19-22H2,1-2H3/b14-9+
InChIKeyQORICFDURMICEQ-NTEUORMPSA-N
XLogP7.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.57
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

dodec-4-enylbenzene
CID 54018856
nonadec-10-enylbenzene
CID 54264053
heptadec-4-enylbenzene
CID 173163087
[(Z)-heptadec-10-enyl]benzene
CID 175397737
[(E)-6-methylidene-5-propan-2-ylidenehexadec-3-enyl]benzene
CID 132537126
(E)-1-phenyloct-4-en-3-one
CID 12588926
[(3E,5E)-4-ethynyldeca-3,5-dienyl]benzene
CID 11310969
[(E)-oct-2-enyl]benzene
CID 13383320
ethyl (E)-10-oxo-12-phenyldodec-8-enoate
CID 11652605
hexylbenzene;hydrogen peroxide
CID 90001206
benzyl (9Z,12Z)-octadeca-9,12-dienoate
CID 5368290
(E)-1-phenyldodec-5-en-3-ol
CID 15370002

Frequently Asked Questions

What is the IUPAC name of [(6E)-5-methyl-3-(2-phenylethyl)dodeca-3,4,6-trienyl]benzene?
The IUPAC name of [(6E)-5-methyl-3-(2-phenylethyl)dodeca-3,4,6-trienyl]benzene (CID 11291313) is [(6E)-5-methyl-3-(2-phenylethyl)dodeca-3,4,6-trienyl]benzene.
What is the SMILES notation for [(6E)-5-methyl-3-(2-phenylethyl)dodeca-3,4,6-trienyl]benzene?
The canonical SMILES for [(6E)-5-methyl-3-(2-phenylethyl)dodeca-3,4,6-trienyl]benzene is CCCCC/C=C/C(C)=C=C(CCc1ccccc1)CCc1ccccc1.
What is the InChIKey of [(6E)-5-methyl-3-(2-phenylethyl)dodeca-3,4,6-trienyl]benzene?
The InChIKey is QORICFDURMICEQ-NTEUORMPSA-N. The full InChI is InChI=1S/C27H34/c1-3-4-5-6-9-14-24(2)23-27(21-19-25-15-10-7-11-16-25)22-20-26-17-12-8-13-18-26/h7-18H,3-6,19-22H2,1-2H3/b14-9+.
What are the key properties of [(6E)-5-methyl-3-(2-phenylethyl)dodeca-3,4,6-trienyl]benzene?
[(6E)-5-methyl-3-(2-phenylethyl)dodeca-3,4,6-trienyl]benzene has a molecular weight of 358.57 g/mol, XLogP of 7.86, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E)-5-methyl-3-(2-phenylethyl)dodeca-3,4,6-trienyl]benzene is sourced from PubChem (CID 11291313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).