1,4-dibromo-2,5-bis(dodec-1-enyl)benzene

C30H48Br2 — CID 67418150

IUPAC1,4-dibromo-2,5-bis(dodec-1-enyl)benzene
SMILESCCCCCCCCCCC=Cc1cc(Br)c(C=CCCCCCCCCCC)cc1Br
InChIInChI=1S/C30H48Br2/c1-3-5-7-9-11-13-15-17-19-21-23-27-25-30(32)28(26-29(27)31)24-22-20-18-16-14-12-10-8-6-4-2/h21-26H,3-20H2,1-2H3
InChIKeyZAJFXGPLAPHSJR-UHFFFAOYSA-N
MW568.52 g/mol
LogP12.30
Rot. Bonds20

About 1,4-dibromo-2,5-bis(dodec-1-enyl)benzene

1,4-dibromo-2,5-bis(dodec-1-enyl)benzene (PubChem CID 67418150) has the molecular formula C30H48Br2 and a molecular weight of 568.52 g/mol. Its IUPAC name is 1,4-dibromo-2,5-bis(dodec-1-enyl)benzene.

Molecular Properties

Compound Name1,4-dibromo-2,5-bis(dodec-1-enyl)benzene
PubChem CID67418150
Molecular FormulaC30H48Br2
Molecular Weight568.52 g/mol
Exact Mass566.21
IUPAC Name1,4-dibromo-2,5-bis(dodec-1-enyl)benzene
SMILESCCCCCCCCCCC=Cc1cc(Br)c(C=CCCCCCCCCCC)cc1Br
InChIInChI=1S/C30H48Br2/c1-3-5-7-9-11-13-15-17-19-21-23-27-25-30(32)28(26-29(27)31)24-22-20-18-16-14-12-10-8-6-4-2/h21-26H,3-20H2,1-2H3
InChIKeyZAJFXGPLAPHSJR-UHFFFAOYSA-N
XLogP12.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.52
LogP ≤ 512.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,4-dibromo-6-[(E)-heptadec-1-enyl]phenol
CID 10767322
1-bromo-2-oct-1-enylbenzene
CID 54357749
1-bromo-4-[(E)-dec-1-enyl]benzene
CID 102523301
3-bromo-6-[5-bromo-6-[(E)-tridec-1-enyl]-2-pyridinyl]-2-[(E)-tridec-1-enyl]pyridine
CID 132511935
4-dec-1-enylbenzene-1,3-diol
CID 140936059
1-methyl-2-[(E)-oct-1-enyl]benzene
CID 11989536
2-[(E)-hex-1-enyl]cycloprop-2-en-1-one
CID 10329344
1,2,3-trimethyl-4-oct-1-enylbenzene
CID 173045984
CID 173281821
CID 173281821
3-oct-1-enyl-2-(3-oct-1-enylthiophen-2-yl)thiophene
CID 141188618
(E)-hexadec-6-ene
CID 5352260
(E)-nonacos-10-ene
CID 14367300

Frequently Asked Questions

What is the IUPAC name of 1,4-dibromo-2,5-bis(dodec-1-enyl)benzene?
The IUPAC name of 1,4-dibromo-2,5-bis(dodec-1-enyl)benzene (CID 67418150) is 1,4-dibromo-2,5-bis(dodec-1-enyl)benzene.
What is the SMILES notation for 1,4-dibromo-2,5-bis(dodec-1-enyl)benzene?
The canonical SMILES for 1,4-dibromo-2,5-bis(dodec-1-enyl)benzene is CCCCCCCCCCC=Cc1cc(Br)c(C=CCCCCCCCCCC)cc1Br.
What is the InChIKey of 1,4-dibromo-2,5-bis(dodec-1-enyl)benzene?
The InChIKey is ZAJFXGPLAPHSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48Br2/c1-3-5-7-9-11-13-15-17-19-21-23-27-25-30(32)28(26-29(27)31)24-22-20-18-16-14-12-10-8-6-4-2/h21-26H,3-20H2,1-2H3.
What are the key properties of 1,4-dibromo-2,5-bis(dodec-1-enyl)benzene?
1,4-dibromo-2,5-bis(dodec-1-enyl)benzene has a molecular weight of 568.52 g/mol, XLogP of 12.30, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromo-2,5-bis(dodec-1-enyl)benzene is sourced from PubChem (CID 67418150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).