1-bromo-8-butoxyoctane

C12H25BrO — CID 88564770

IUPAC1-bromo-8-butoxyoctane
SMILESCCCCOCCCCCCCCBr
InChIInChI=1S/C12H25BrO/c1-2-3-11-14-12-9-7-5-4-6-8-10-13/h2-12H2,1H3
InChIKeyOWOSHINIJXIFJG-UHFFFAOYSA-N
MW265.23 g/mol
LogP4.54
Rot. Bonds11

About 1-bromo-8-butoxyoctane

1-bromo-8-butoxyoctane (PubChem CID 88564770) has the molecular formula C12H25BrO and a molecular weight of 265.23 g/mol. Its IUPAC name is 1-bromo-8-butoxyoctane.

Molecular Properties

Compound Name1-bromo-8-butoxyoctane
PubChem CID88564770
Molecular FormulaC12H25BrO
Molecular Weight265.23 g/mol
Exact Mass264.11
IUPAC Name1-bromo-8-butoxyoctane
SMILESCCCCOCCCCCCCCBr
InChIInChI=1S/C12H25BrO/c1-2-3-11-14-12-9-7-5-4-6-8-10-13/h2-12H2,1H3
InChIKeyOWOSHINIJXIFJG-UHFFFAOYSA-N
XLogP4.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 54.54
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

1-bromo-6-(3-butoxypropoxy)hexane
CID 19987565
1-bromo-9-(2-butoxyethoxy)nonane
CID 105343286
1-bromo-7-heptoxyheptane
CID 59707760
1-(6-bromohexoxy)decane
CID 163381140
1,8-bis(4-bromobutoxy)octane
CID 139648501
1,5-bis(4-bromobutoxy)pentane
CID 139648570
1-(2-bromoethoxy)nonane
CID 59341239
1-butoxybutane;1-octadecoxyoctadecane
CID 174669460
1-butoxydotriacontane
CID 91693232
1,10-bis(2-butoxyethoxy)decane
CID 90257337
1-dodecoxyhexadecane
CID 22256973
1-decoxydocosane
CID 87077677

Frequently Asked Questions

What is the IUPAC name of 1-bromo-8-butoxyoctane?
The IUPAC name of 1-bromo-8-butoxyoctane (CID 88564770) is 1-bromo-8-butoxyoctane.
What is the SMILES notation for 1-bromo-8-butoxyoctane?
The canonical SMILES for 1-bromo-8-butoxyoctane is CCCCOCCCCCCCCBr.
What is the InChIKey of 1-bromo-8-butoxyoctane?
The InChIKey is OWOSHINIJXIFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25BrO/c1-2-3-11-14-12-9-7-5-4-6-8-10-13/h2-12H2,1H3.
What are the key properties of 1-bromo-8-butoxyoctane?
1-bromo-8-butoxyoctane has a molecular weight of 265.23 g/mol, XLogP of 4.54, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-8-butoxyoctane is sourced from PubChem (CID 88564770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).