1-bromo-4-[4-(4-bromobutoxy)but-2-enoxy]butane

C12H22Br2O2 — CID 54294361

IUPAC1-bromo-4-[4-(4-bromobutoxy)but-2-enoxy]butane
SMILESBrCCCCOCC=CCOCCCCBr
InChIInChI=1S/C12H22Br2O2/c13-7-1-3-9-15-11-5-6-12-16-10-4-2-8-14/h5-6H,1-4,7-12H2
InChIKeyRZTIAUVNHZWRJO-UHFFFAOYSA-N
MW358.11 g/mol
LogP3.93
Rot. Bonds12

About 1-bromo-4-[4-(4-bromobutoxy)but-2-enoxy]butane

1-bromo-4-[4-(4-bromobutoxy)but-2-enoxy]butane (PubChem CID 54294361) has the molecular formula C12H22Br2O2 and a molecular weight of 358.11 g/mol. Its IUPAC name is 1-bromo-4-[4-(4-bromobutoxy)but-2-enoxy]butane.

Molecular Properties

Compound Name1-bromo-4-[4-(4-bromobutoxy)but-2-enoxy]butane
PubChem CID54294361
Molecular FormulaC12H22Br2O2
Molecular Weight358.11 g/mol
Exact Mass356.00
IUPAC Name1-bromo-4-[4-(4-bromobutoxy)but-2-enoxy]butane
SMILESBrCCCCOCC=CCOCCCCBr
InChIInChI=1S/C12H22Br2O2/c13-7-1-3-9-15-11-5-6-12-16-10-4-2-8-14/h5-6H,1-4,7-12H2
InChIKeyRZTIAUVNHZWRJO-UHFFFAOYSA-N
XLogP3.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.11
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-[(E)-4-(4-bromobutoxy)but-2-enoxy]butane
CID 13574787
1-Bromo-4-but-2-enoxybutane
CID 73184949
1-(4-Bromobutoxy)hexa-2,4-diene
CID 139648536
4-(4-Bromobutoxy)but-2-en-1-ol
CID 139648600
1-Bromo-4-(2-prop-2-enoxyethoxy)butane
CID 139648618
1,4-Bis(2-bromoethoxy)but-2-ene
CID 140987163
5-Bromo-1-(5-bromopent-2-enoxy)pent-2-ene
CID 173405215
1-bromo-4-[(E)-but-2-enoxy]butane
CID 13574765
2,3-Dibromo-1,4-bis[(prop-2-en-1-yl)oxy]but-2-ene
CID 71332302
1-Bromo-5-but-2-enoxypentane
CID 77022503
1-Bromo-2-(but-2-enoxymethyl)butane
CID 77052552
1,4-Bis(allyloxy)-2,3-dibromobut-2-ene
CID 102121537

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[4-(4-bromobutoxy)but-2-enoxy]butane?
The IUPAC name of 1-bromo-4-[4-(4-bromobutoxy)but-2-enoxy]butane (CID 54294361) is 1-bromo-4-[4-(4-bromobutoxy)but-2-enoxy]butane.
What is the SMILES notation for 1-bromo-4-[4-(4-bromobutoxy)but-2-enoxy]butane?
The canonical SMILES for 1-bromo-4-[4-(4-bromobutoxy)but-2-enoxy]butane is BrCCCCOCC=CCOCCCCBr.
What is the InChIKey of 1-bromo-4-[4-(4-bromobutoxy)but-2-enoxy]butane?
The InChIKey is RZTIAUVNHZWRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22Br2O2/c13-7-1-3-9-15-11-5-6-12-16-10-4-2-8-14/h5-6H,1-4,7-12H2.
What are the key properties of 1-bromo-4-[4-(4-bromobutoxy)but-2-enoxy]butane?
1-bromo-4-[4-(4-bromobutoxy)but-2-enoxy]butane has a molecular weight of 358.11 g/mol, XLogP of 3.93, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[4-(4-bromobutoxy)but-2-enoxy]butane is sourced from PubChem (CID 54294361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).