1-[(E)-1-bromoundec-3-en-4-yl]-4-methylbenzene

C18H27Br — CID 134995574

IUPAC1-[(E)-1-bromoundec-3-en-4-yl]-4-methylbenzene
SMILESCCCCCCC/C(=C\CCBr)c1ccc(C)cc1
InChIInChI=1S/C18H27Br/c1-3-4-5-6-7-9-17(10-8-15-19)18-13-11-16(2)12-14-18/h10-14H,3-9,15H2,1-2H3/b17-10+
InChIKeyGBQNIYMXJPQNQN-LICLKQGHSA-N
MW323.32 g/mol
LogP6.52
Rot. Bonds9

About 1-[(E)-1-bromoundec-3-en-4-yl]-4-methylbenzene

1-[(E)-1-bromoundec-3-en-4-yl]-4-methylbenzene (PubChem CID 134995574) has the molecular formula C18H27Br and a molecular weight of 323.32 g/mol. Its IUPAC name is 1-[(E)-1-bromoundec-3-en-4-yl]-4-methylbenzene.

Molecular Properties

Compound Name1-[(E)-1-bromoundec-3-en-4-yl]-4-methylbenzene
PubChem CID134995574
Molecular FormulaC18H27Br
Molecular Weight323.32 g/mol
Exact Mass322.13
IUPAC Name1-[(E)-1-bromoundec-3-en-4-yl]-4-methylbenzene
SMILESCCCCCCC/C(=C\CCBr)c1ccc(C)cc1
InChIInChI=1S/C18H27Br/c1-3-4-5-6-7-9-17(10-8-15-19)18-13-11-16(2)12-14-18/h10-14H,3-9,15H2,1-2H3/b17-10+
InChIKeyGBQNIYMXJPQNQN-LICLKQGHSA-N
XLogP6.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.32
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-bromoundec-3-en-4-yl]-4-methylbenzene?
The IUPAC name of 1-[(E)-1-bromoundec-3-en-4-yl]-4-methylbenzene (CID 134995574) is 1-[(E)-1-bromoundec-3-en-4-yl]-4-methylbenzene.
What is the SMILES notation for 1-[(E)-1-bromoundec-3-en-4-yl]-4-methylbenzene?
The canonical SMILES for 1-[(E)-1-bromoundec-3-en-4-yl]-4-methylbenzene is CCCCCCC/C(=C\CCBr)c1ccc(C)cc1.
What is the InChIKey of 1-[(E)-1-bromoundec-3-en-4-yl]-4-methylbenzene?
The InChIKey is GBQNIYMXJPQNQN-LICLKQGHSA-N. The full InChI is InChI=1S/C18H27Br/c1-3-4-5-6-7-9-17(10-8-15-19)18-13-11-16(2)12-14-18/h10-14H,3-9,15H2,1-2H3/b17-10+.
What are the key properties of 1-[(E)-1-bromoundec-3-en-4-yl]-4-methylbenzene?
1-[(E)-1-bromoundec-3-en-4-yl]-4-methylbenzene has a molecular weight of 323.32 g/mol, XLogP of 6.52, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-bromoundec-3-en-4-yl]-4-methylbenzene is sourced from PubChem (CID 134995574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).