2-bromo-5-heptyl-1,3-dimethylbenzene;2-bromo-5-iodo-1,3-dimethylbenzene;hept-1-ene

C30H45Br2I — CID 157139707

IUPAC2-bromo-5-heptyl-1,3-dimethylbenzene;2-bromo-5-iodo-1,3-dimethylbenzene;hept-1-ene
SMILESC=CCCCCC.CCCCCCCc1cc(C)c(Br)c(C)c1.Cc1cc(I)cc(C)c1Br
InChIInChI=1S/C15H23Br.C8H8BrI.C7H14/c1-4-5-6-7-8-9-14-10-12(2)15(16)13(3)11-14;1-5-3-7(10)4-6(2)8(5)9;1-3-5-7-6-4-2/h10-11H,4-9H2,1-3H3;3-4H,1-2H3;3H,1,4-7H2,2H3
InChIKeyAKAYKMZUDAPPAU-UHFFFAOYSA-N
MW692.40 g/mol
LogP12.00
Rot. Bonds10

About 2-bromo-5-heptyl-1,3-dimethylbenzene;2-bromo-5-iodo-1,3-dimethylbenzene;hept-1-ene

2-bromo-5-heptyl-1,3-dimethylbenzene;2-bromo-5-iodo-1,3-dimethylbenzene;hept-1-ene (PubChem CID 157139707) has the molecular formula C30H45Br2I and a molecular weight of 692.40 g/mol. Its IUPAC name is 2-bromo-5-heptyl-1,3-dimethylbenzene;2-bromo-5-iodo-1,3-dimethylbenzene;hept-1-ene.

Molecular Properties

Compound Name2-bromo-5-heptyl-1,3-dimethylbenzene;2-bromo-5-iodo-1,3-dimethylbenzene;hept-1-ene
PubChem CID157139707
Molecular FormulaC30H45Br2I
Molecular Weight692.40 g/mol
Exact Mass690.09
IUPAC Name2-bromo-5-heptyl-1,3-dimethylbenzene;2-bromo-5-iodo-1,3-dimethylbenzene;hept-1-ene
SMILESC=CCCCCC.CCCCCCCc1cc(C)c(Br)c(C)c1.Cc1cc(I)cc(C)c1Br
InChIInChI=1S/C15H23Br.C8H8BrI.C7H14/c1-4-5-6-7-8-9-14-10-12(2)15(16)13(3)11-14;1-5-3-7(10)4-6(2)8(5)9;1-3-5-7-6-4-2/h10-11H,4-9H2,1-3H3;3-4H,1-2H3;3H,1,4-7H2,2H3
InChIKeyAKAYKMZUDAPPAU-UHFFFAOYSA-N
XLogP12.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.40
LogP ≤ 512.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-butyl-1,3-dimethylbenzene
CID 67873453
1-decyl-4-hex-5-enylbenzene
CID 91529966
1-decyl-4-oct-7-enylbenzene
CID 91553239
2,5-dihexyl-1,3-dimethylbenzene
CID 123511900
octadecane;octadec-1-ene
CID 162018238
octadeca-1,17-diene;tetradec-1-ene
CID 173070986
non-1-ene
CID 141296734
hexane;octadec-1-ene
CID 175577514
octadec-1-ene;tetradec-1-ene
CID 158470925
dec-1-ene;dodec-1-ene;tetradec-1-ene
CID 159177706
1-but-3-enyl-4-hexylbenzene
CID 91077567
9-(3,5-dihexylphenyl)-9-hex-5-enyl-2,3,6,7-tetramethylfluorene
CID 140798164

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-heptyl-1,3-dimethylbenzene;2-bromo-5-iodo-1,3-dimethylbenzene;hept-1-ene?
The IUPAC name of 2-bromo-5-heptyl-1,3-dimethylbenzene;2-bromo-5-iodo-1,3-dimethylbenzene;hept-1-ene (CID 157139707) is 2-bromo-5-heptyl-1,3-dimethylbenzene;2-bromo-5-iodo-1,3-dimethylbenzene;hept-1-ene.
What is the SMILES notation for 2-bromo-5-heptyl-1,3-dimethylbenzene;2-bromo-5-iodo-1,3-dimethylbenzene;hept-1-ene?
The canonical SMILES for 2-bromo-5-heptyl-1,3-dimethylbenzene;2-bromo-5-iodo-1,3-dimethylbenzene;hept-1-ene is C=CCCCCC.CCCCCCCc1cc(C)c(Br)c(C)c1.Cc1cc(I)cc(C)c1Br.
What is the InChIKey of 2-bromo-5-heptyl-1,3-dimethylbenzene;2-bromo-5-iodo-1,3-dimethylbenzene;hept-1-ene?
The InChIKey is AKAYKMZUDAPPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23Br.C8H8BrI.C7H14/c1-4-5-6-7-8-9-14-10-12(2)15(16)13(3)11-14;1-5-3-7(10)4-6(2)8(5)9;1-3-5-7-6-4-2/h10-11H,4-9H2,1-3H3;3-4H,1-2H3;3H,1,4-7H2,2H3.
What are the key properties of 2-bromo-5-heptyl-1,3-dimethylbenzene;2-bromo-5-iodo-1,3-dimethylbenzene;hept-1-ene?
2-bromo-5-heptyl-1,3-dimethylbenzene;2-bromo-5-iodo-1,3-dimethylbenzene;hept-1-ene has a molecular weight of 692.40 g/mol, XLogP of 12.00, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-heptyl-1,3-dimethylbenzene;2-bromo-5-iodo-1,3-dimethylbenzene;hept-1-ene is sourced from PubChem (CID 157139707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).