1,6-dibromo-1-(1,6-dibromohexoxy)hexane

C12H22Br4O — CID 154634435

IUPAC1,6-dibromo-1-(1,6-dibromohexoxy)hexane
SMILESBrCCCCCC(Br)OC(Br)CCCCCBr
InChIInChI=1S/C12H22Br4O/c13-9-5-1-3-7-11(15)17-12(16)8-4-2-6-10-14/h11-12H,1-10H2
InChIKeySMTHLLGFZRBBKY-UHFFFAOYSA-N
MW501.92 g/mol
LogP6.36
Rot. Bonds12

About 1,6-dibromo-1-(1,6-dibromohexoxy)hexane

1,6-dibromo-1-(1,6-dibromohexoxy)hexane (PubChem CID 154634435) has the molecular formula C12H22Br4O and a molecular weight of 501.92 g/mol. Its IUPAC name is 1,6-dibromo-1-(1,6-dibromohexoxy)hexane.

Molecular Properties

Compound Name1,6-dibromo-1-(1,6-dibromohexoxy)hexane
PubChem CID154634435
Molecular FormulaC12H22Br4O
Molecular Weight501.92 g/mol
Exact Mass497.84
IUPAC Name1,6-dibromo-1-(1,6-dibromohexoxy)hexane
SMILESBrCCCCCC(Br)OC(Br)CCCCCBr
InChIInChI=1S/C12H22Br4O/c13-9-5-1-3-7-11(15)17-12(16)8-4-2-6-10-14/h11-12H,1-10H2
InChIKeySMTHLLGFZRBBKY-UHFFFAOYSA-N
XLogP6.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.92
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

Bis-(6-bromo-hexyl)-ether
CID 53845814
2,3,7,8-Tetrabromo-1-ethoxyoctane
CID 93695
1-Bromo-6-ethoxyhexane
CID 11735938
2-Bromo-1-ethoxyhexane
CID 13634282
1-(2-Bromoethoxy)hexane
CID 13972018
1-Bromo-1-ethoxyhexane
CID 19753610
1-Bromo-6-hexoxyhexane
CID 19987539
1,2,3,8-Tetrabromo-1-ethoxyoctane
CID 20365077
1-Bromo-6-propoxyhexane
CID 22072588
1-(4-Bromobutoxy)hexane
CID 43165215
1-Bromo-5-(5-bromopentyloxy)-pentane
CID 53798024
1,5-Dibromo-1-(1,5-dibromopentoxy)pentane
CID 57245607

Frequently Asked Questions

What is the IUPAC name of 1,6-dibromo-1-(1,6-dibromohexoxy)hexane?
The IUPAC name of 1,6-dibromo-1-(1,6-dibromohexoxy)hexane (CID 154634435) is 1,6-dibromo-1-(1,6-dibromohexoxy)hexane.
What is the SMILES notation for 1,6-dibromo-1-(1,6-dibromohexoxy)hexane?
The canonical SMILES for 1,6-dibromo-1-(1,6-dibromohexoxy)hexane is BrCCCCCC(Br)OC(Br)CCCCCBr.
What is the InChIKey of 1,6-dibromo-1-(1,6-dibromohexoxy)hexane?
The InChIKey is SMTHLLGFZRBBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22Br4O/c13-9-5-1-3-7-11(15)17-12(16)8-4-2-6-10-14/h11-12H,1-10H2.
What are the key properties of 1,6-dibromo-1-(1,6-dibromohexoxy)hexane?
1,6-dibromo-1-(1,6-dibromohexoxy)hexane has a molecular weight of 501.92 g/mol, XLogP of 6.36, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dibromo-1-(1,6-dibromohexoxy)hexane is sourced from PubChem (CID 154634435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).