12-bromo-12-undecyltricosane

C34H69Br — CID 88743185

IUPAC12-bromo-12-undecyltricosane
SMILESCCCCCCCCCCCC(Br)(CCCCCCCCCCC)CCCCCCCCCCC
InChIInChI=1S/C34H69Br/c1-4-7-10-13-16-19-22-25-28-31-34(35,32-29-26-23-20-17-14-11-8-5-2)33-30-27-24-21-18-15-12-9-6-3/h4-33H2,1-3H3
InChIKeyCNYGCVPNCQLKDL-UHFFFAOYSA-N
MW557.83 g/mol
LogP13.88
Rot. Bonds30

About 12-bromo-12-undecyltricosane

12-bromo-12-undecyltricosane (PubChem CID 88743185) has the molecular formula C34H69Br and a molecular weight of 557.83 g/mol. Its IUPAC name is 12-bromo-12-undecyltricosane.

Molecular Properties

Compound Name12-bromo-12-undecyltricosane
PubChem CID88743185
Molecular FormulaC34H69Br
Molecular Weight557.83 g/mol
Exact Mass556.46
IUPAC Name12-bromo-12-undecyltricosane
SMILESCCCCCCCCCCCC(Br)(CCCCCCCCCCC)CCCCCCCCCCC
InChIInChI=1S/C34H69Br/c1-4-7-10-13-16-19-22-25-28-31-34(35,32-29-26-23-20-17-14-11-8-5-2)33-30-27-24-21-18-15-12-9-6-3/h4-33H2,1-3H3
InChIKeyCNYGCVPNCQLKDL-UHFFFAOYSA-N
XLogP13.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds30
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.83
LogP ≤ 513.88
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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Related Compounds

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6,6-dipentylpentadecane
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9,9-dioctyloctadecane
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8-hexyl-8-pentylhexadecane
CID 521602
9-bromo-9-methylhenicosane
CID 155906452
10,10-dibutylicosane
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6,6-dipentylundecane
CID 19690398
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Frequently Asked Questions

What is the IUPAC name of 12-bromo-12-undecyltricosane?
The IUPAC name of 12-bromo-12-undecyltricosane (CID 88743185) is 12-bromo-12-undecyltricosane.
What is the SMILES notation for 12-bromo-12-undecyltricosane?
The canonical SMILES for 12-bromo-12-undecyltricosane is CCCCCCCCCCCC(Br)(CCCCCCCCCCC)CCCCCCCCCCC.
What is the InChIKey of 12-bromo-12-undecyltricosane?
The InChIKey is CNYGCVPNCQLKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H69Br/c1-4-7-10-13-16-19-22-25-28-31-34(35,32-29-26-23-20-17-14-11-8-5-2)33-30-27-24-21-18-15-12-9-6-3/h4-33H2,1-3H3.
What are the key properties of 12-bromo-12-undecyltricosane?
12-bromo-12-undecyltricosane has a molecular weight of 557.83 g/mol, XLogP of 13.88, 30 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12-bromo-12-undecyltricosane is sourced from PubChem (CID 88743185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).