1,8,9,18-tetrabromooctadecane

C18H34Br4 — CID 54213265

IUPAC1,8,9,18-tetrabromooctadecane
SMILESBrCCCCCCCCCC(Br)C(Br)CCCCCCCBr
InChIInChI=1S/C18H34Br4/c19-15-11-7-3-1-2-5-9-13-17(21)18(22)14-10-6-4-8-12-16-20/h17-18H,1-16H2
InChIKeyPXKDLUNUTHSDPK-UHFFFAOYSA-N
MW570.09 g/mol
LogP8.76
Rot. Bonds17

About 1,8,9,18-tetrabromooctadecane

1,8,9,18-tetrabromooctadecane (PubChem CID 54213265) has the molecular formula C18H34Br4 and a molecular weight of 570.09 g/mol. Its IUPAC name is 1,8,9,18-tetrabromooctadecane.

Molecular Properties

Compound Name1,8,9,18-tetrabromooctadecane
PubChem CID54213265
Molecular FormulaC18H34Br4
Molecular Weight570.09 g/mol
Exact Mass565.94
IUPAC Name1,8,9,18-tetrabromooctadecane
SMILESBrCCCCCCCCCC(Br)C(Br)CCCCCCCBr
InChIInChI=1S/C18H34Br4/c19-15-11-7-3-1-2-5-9-13-17(21)18(22)14-10-6-4-8-12-16-20/h17-18H,1-16H2
InChIKeyPXKDLUNUTHSDPK-UHFFFAOYSA-N
XLogP8.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.09
LogP ≤ 58.76
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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Frequently Asked Questions

What is the IUPAC name of 1,8,9,18-tetrabromooctadecane?
The IUPAC name of 1,8,9,18-tetrabromooctadecane (CID 54213265) is 1,8,9,18-tetrabromooctadecane.
What is the SMILES notation for 1,8,9,18-tetrabromooctadecane?
The canonical SMILES for 1,8,9,18-tetrabromooctadecane is BrCCCCCCCCCC(Br)C(Br)CCCCCCCBr.
What is the InChIKey of 1,8,9,18-tetrabromooctadecane?
The InChIKey is PXKDLUNUTHSDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34Br4/c19-15-11-7-3-1-2-5-9-13-17(21)18(22)14-10-6-4-8-12-16-20/h17-18H,1-16H2.
What are the key properties of 1,8,9,18-tetrabromooctadecane?
1,8,9,18-tetrabromooctadecane has a molecular weight of 570.09 g/mol, XLogP of 8.76, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8,9,18-tetrabromooctadecane is sourced from PubChem (CID 54213265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).