4-bromo-2-heptyl-1-undecan-4-ylbenzene

C24H41Br — CID 155155349

IUPAC4-bromo-2-heptyl-1-undecan-4-ylbenzene
SMILESCCCCCCCc1cc(Br)ccc1C(CCC)CCCCCCC
InChIInChI=1S/C24H41Br/c1-4-7-9-11-13-16-21(15-6-3)24-19-18-23(25)20-22(24)17-14-12-10-8-5-2/h18-21H,4-17H2,1-3H3
InChIKeyDKGZMYZEXUCNLQ-UHFFFAOYSA-N
MW409.50 g/mol
LogP9.21
Rot. Bonds15

About 4-bromo-2-heptyl-1-undecan-4-ylbenzene

4-bromo-2-heptyl-1-undecan-4-ylbenzene (PubChem CID 155155349) has the molecular formula C24H41Br and a molecular weight of 409.50 g/mol. Its IUPAC name is 4-bromo-2-heptyl-1-undecan-4-ylbenzene.

Molecular Properties

Compound Name4-bromo-2-heptyl-1-undecan-4-ylbenzene
PubChem CID155155349
Molecular FormulaC24H41Br
Molecular Weight409.50 g/mol
Exact Mass408.24
IUPAC Name4-bromo-2-heptyl-1-undecan-4-ylbenzene
SMILESCCCCCCCc1cc(Br)ccc1C(CCC)CCCCCCC
InChIInChI=1S/C24H41Br/c1-4-7-9-11-13-16-21(15-6-3)24-19-18-23(25)20-22(24)17-14-12-10-8-5-2/h18-21H,4-17H2,1-3H3
InChIKeyDKGZMYZEXUCNLQ-UHFFFAOYSA-N
XLogP9.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.50
LogP ≤ 59.21
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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-heptyl-1-undecan-4-ylbenzene?
The IUPAC name of 4-bromo-2-heptyl-1-undecan-4-ylbenzene (CID 155155349) is 4-bromo-2-heptyl-1-undecan-4-ylbenzene.
What is the SMILES notation for 4-bromo-2-heptyl-1-undecan-4-ylbenzene?
The canonical SMILES for 4-bromo-2-heptyl-1-undecan-4-ylbenzene is CCCCCCCc1cc(Br)ccc1C(CCC)CCCCCCC.
What is the InChIKey of 4-bromo-2-heptyl-1-undecan-4-ylbenzene?
The InChIKey is DKGZMYZEXUCNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41Br/c1-4-7-9-11-13-16-21(15-6-3)24-19-18-23(25)20-22(24)17-14-12-10-8-5-2/h18-21H,4-17H2,1-3H3.
What are the key properties of 4-bromo-2-heptyl-1-undecan-4-ylbenzene?
4-bromo-2-heptyl-1-undecan-4-ylbenzene has a molecular weight of 409.50 g/mol, XLogP of 9.21, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-heptyl-1-undecan-4-ylbenzene is sourced from PubChem (CID 155155349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).