1,3-bis[(E)-oct-3-en-1-ynyl]benzene

C22H26 — CID 102148905

IUPAC1,3-bis[(E)-oct-3-en-1-ynyl]benzene
SMILESCCCC/C=C/C#Cc1cccc(C#C/C=C/CCCC)c1
InChIInChI=1S/C22H26/c1-3-5-7-9-11-13-16-21-18-15-19-22(20-21)17-14-12-10-8-6-4-2/h9-12,15,18-20H,3-8H2,1-2H3/b11-9+,12-10+
InChIKeyDZMAATKRTRLDSC-WGDLNXRISA-N
MW290.45 g/mol
LogP5.88
Rot. Bonds6

About 1,3-bis[(E)-oct-3-en-1-ynyl]benzene

1,3-bis[(E)-oct-3-en-1-ynyl]benzene (PubChem CID 102148905) has the molecular formula C22H26 and a molecular weight of 290.45 g/mol. Its IUPAC name is 1,3-bis[(E)-oct-3-en-1-ynyl]benzene.

Molecular Properties

Compound Name1,3-bis[(E)-oct-3-en-1-ynyl]benzene
PubChem CID102148905
Molecular FormulaC22H26
Molecular Weight290.45 g/mol
Exact Mass290.20
IUPAC Name1,3-bis[(E)-oct-3-en-1-ynyl]benzene
SMILESCCCC/C=C/C#Cc1cccc(C#C/C=C/CCCC)c1
InChIInChI=1S/C22H26/c1-3-5-7-9-11-13-16-21-18-15-19-22(20-21)17-14-12-10-8-6-4-2/h9-12,15,18-20H,3-8H2,1-2H3/b11-9+,12-10+
InChIKeyDZMAATKRTRLDSC-WGDLNXRISA-N
XLogP5.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.45
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

[(E)-oct-3-en-1-ynyl]-triphenylsilane
CID 166436806
(Z)-11-phenylundec-8-en-10-yn-2-one
CID 25186776
6-phenylhex-3-en-5-yn-1-ol
CID 131872035
[(E)-dodec-3-en-1,5-diynyl]benzene
CID 11322329
3-hex-1-ynylbenzonitrile
CID 86099197
trimethyl-[(Z)-5-phenylpent-2-en-4-ynyl]silane
CID 11356347
[(E)-undec-6-en-4-ynyl] benzoate
CID 11103654
2-fluoro-4-[4-[3-fluoro-4-[(E)-hex-1-enyl]phenyl]buta-1,3-diynyl]-1-[(E)-hex-1-enyl]benzene
CID 139688448
1-[(E)-dec-3-en-1,5-diynyl]-4-[4-[(E)-dec-3-en-1,5-diynyl]phenyl]benzene
CID 12022913
3-[(E)-hex-1-enyl]phenol
CID 121007177
1-butyl-3-(2-phenylethynyl)benzene
CID 139636204
1-heptyl-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene
CID 19425004

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(E)-oct-3-en-1-ynyl]benzene?
The IUPAC name of 1,3-bis[(E)-oct-3-en-1-ynyl]benzene (CID 102148905) is 1,3-bis[(E)-oct-3-en-1-ynyl]benzene.
What is the SMILES notation for 1,3-bis[(E)-oct-3-en-1-ynyl]benzene?
The canonical SMILES for 1,3-bis[(E)-oct-3-en-1-ynyl]benzene is CCCC/C=C/C#Cc1cccc(C#C/C=C/CCCC)c1.
What is the InChIKey of 1,3-bis[(E)-oct-3-en-1-ynyl]benzene?
The InChIKey is DZMAATKRTRLDSC-WGDLNXRISA-N. The full InChI is InChI=1S/C22H26/c1-3-5-7-9-11-13-16-21-18-15-19-22(20-21)17-14-12-10-8-6-4-2/h9-12,15,18-20H,3-8H2,1-2H3/b11-9+,12-10+.
What are the key properties of 1,3-bis[(E)-oct-3-en-1-ynyl]benzene?
1,3-bis[(E)-oct-3-en-1-ynyl]benzene has a molecular weight of 290.45 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(E)-oct-3-en-1-ynyl]benzene is sourced from PubChem (CID 102148905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).