1,4-bis(4-bromobutoxy)butan-2-ol

C12H24Br2O3 — CID 139648584

IUPAC1,4-bis(4-bromobutoxy)butan-2-ol
SMILESOC(CCOCCCCBr)COCCCCBr
InChIInChI=1S/C12H24Br2O3/c13-6-1-3-8-16-10-5-12(15)11-17-9-4-2-7-14/h12,15H,1-11H2
InChIKeyIBBARFKOZWOFFS-UHFFFAOYSA-N
MW376.13 g/mol
LogP3.12
Rot. Bonds13

About 1,4-bis(4-bromobutoxy)butan-2-ol

1,4-bis(4-bromobutoxy)butan-2-ol (PubChem CID 139648584) has the molecular formula C12H24Br2O3 and a molecular weight of 376.13 g/mol. Its IUPAC name is 1,4-bis(4-bromobutoxy)butan-2-ol.

Molecular Properties

Compound Name1,4-bis(4-bromobutoxy)butan-2-ol
PubChem CID139648584
Molecular FormulaC12H24Br2O3
Molecular Weight376.13 g/mol
Exact Mass374.01
IUPAC Name1,4-bis(4-bromobutoxy)butan-2-ol
SMILESOC(CCOCCCCBr)COCCCCBr
InChIInChI=1S/C12H24Br2O3/c13-6-1-3-8-16-10-5-12(15)11-17-9-4-2-7-14/h12,15H,1-11H2
InChIKeyIBBARFKOZWOFFS-UHFFFAOYSA-N
XLogP3.12
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.13
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1,4-dioctoxybutan-2-ol
CID 91047029
1-(2-butoxyethoxy)-4-[4-(2-butoxyethoxy)-3-hydroxybutoxy]butan-2-ol
CID 91607283
4-[8-(3-hydroxy-4-methoxybutoxy)octoxy]-1-methoxybutan-2-ol
CID 177262274
1,8-bis(4-bromobutoxy)octane
CID 139648501
1,5-bis(4-bromobutoxy)pentane
CID 139648570
4-[2-hydroxy-3-(3-hydroxy-4-methoxybutoxy)propoxy]-1-methoxybutan-2-ol
CID 177262204
1-bromo-4-(2,3-dibromopropoxy)butane
CID 139648605
1-octoxydecan-2-ol
CID 57119039
1-octadecoxyicosan-2-ol
CID 88758338
4-[2-(3-hydroxy-4-methoxybutoxy)ethoxy]-1-methoxybutan-2-ol
CID 177262211
1-(6-bromohexoxy)-5-methylhexane
CID 19987541
1,8-bis[2-(2-hydroxyethoxy)ethoxy]octane-2,7-diol
CID 142397445

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(4-bromobutoxy)butan-2-ol?
The IUPAC name of 1,4-bis(4-bromobutoxy)butan-2-ol (CID 139648584) is 1,4-bis(4-bromobutoxy)butan-2-ol.
What is the SMILES notation for 1,4-bis(4-bromobutoxy)butan-2-ol?
The canonical SMILES for 1,4-bis(4-bromobutoxy)butan-2-ol is OC(CCOCCCCBr)COCCCCBr.
What is the InChIKey of 1,4-bis(4-bromobutoxy)butan-2-ol?
The InChIKey is IBBARFKOZWOFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24Br2O3/c13-6-1-3-8-16-10-5-12(15)11-17-9-4-2-7-14/h12,15H,1-11H2.
What are the key properties of 1,4-bis(4-bromobutoxy)butan-2-ol?
1,4-bis(4-bromobutoxy)butan-2-ol has a molecular weight of 376.13 g/mol, XLogP of 3.12, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(4-bromobutoxy)butan-2-ol is sourced from PubChem (CID 139648584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).