2-butoxy-1-(5,5,5-tribromopentoxy)ethanol

C11H21Br3O3 — CID 57231335

IUPAC2-butoxy-1-(5,5,5-tribromopentoxy)ethanol
SMILESCCCCOCC(O)OCCCCC(Br)(Br)Br
InChIInChI=1S/C11H21Br3O3/c1-2-3-7-16-9-10(15)17-8-5-4-6-11(12,13)14/h10,15H,2-9H2,1H3
InChIKeyGJLZKBPJQOUSDW-UHFFFAOYSA-N
MW441.00 g/mol
LogP4.15
Rot. Bonds10

About 2-butoxy-1-(5,5,5-tribromopentoxy)ethanol

2-butoxy-1-(5,5,5-tribromopentoxy)ethanol (PubChem CID 57231335) has the molecular formula C11H21Br3O3 and a molecular weight of 441.00 g/mol. Its IUPAC name is 2-butoxy-1-(5,5,5-tribromopentoxy)ethanol.

Molecular Properties

Compound Name2-butoxy-1-(5,5,5-tribromopentoxy)ethanol
PubChem CID57231335
Molecular FormulaC11H21Br3O3
Molecular Weight441.00 g/mol
Exact Mass437.90
IUPAC Name2-butoxy-1-(5,5,5-tribromopentoxy)ethanol
SMILESCCCCOCC(O)OCCCCC(Br)(Br)Br
InChIInChI=1S/C11H21Br3O3/c1-2-3-7-16-9-10(15)17-8-5-4-6-11(12,13)14/h10,15H,2-9H2,1H3
InChIKeyGJLZKBPJQOUSDW-UHFFFAOYSA-N
XLogP4.15
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.00
LogP ≤ 54.15
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-hexoxyethanol
CID 90068149
2-[2-(2-hydroxyethoxy)ethoxy]-1-pentadecoxyethanol
CID 158422063
1-dodecoxy-2-[2-(2-hydroxyethoxy)ethoxy]ethanol
CID 87802257
1-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexane;1-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-hexoxyethanol;sulfuric acid
CID 90068233
1-(4-hexoxybutoxy)butan-1-ol
CID 141002472
(2S)-1-butoxypropan-2-ol
CID 54289557
1-butoxypropan-2-ol;1-hexoxypropan-2-ol
CID 158093750
1-butoxy-2-[2-(2-hydroxyethoxy)ethoxy]ethanol;2-methylprop-2-enoic acid
CID 87238952
(2R)-1-[2-(2-butoxyethoxy)ethoxy]-3-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-ol
CID 92518845
1-undecoxypropan-1-ol
CID 139971923
1-heptoxypropan-1-ol
CID 19598529
(2R)-1-butoxybutan-2-ol
CID 27255938

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-1-(5,5,5-tribromopentoxy)ethanol?
The IUPAC name of 2-butoxy-1-(5,5,5-tribromopentoxy)ethanol (CID 57231335) is 2-butoxy-1-(5,5,5-tribromopentoxy)ethanol.
What is the SMILES notation for 2-butoxy-1-(5,5,5-tribromopentoxy)ethanol?
The canonical SMILES for 2-butoxy-1-(5,5,5-tribromopentoxy)ethanol is CCCCOCC(O)OCCCCC(Br)(Br)Br.
What is the InChIKey of 2-butoxy-1-(5,5,5-tribromopentoxy)ethanol?
The InChIKey is GJLZKBPJQOUSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21Br3O3/c1-2-3-7-16-9-10(15)17-8-5-4-6-11(12,13)14/h10,15H,2-9H2,1H3.
What are the key properties of 2-butoxy-1-(5,5,5-tribromopentoxy)ethanol?
2-butoxy-1-(5,5,5-tribromopentoxy)ethanol has a molecular weight of 441.00 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-1-(5,5,5-tribromopentoxy)ethanol is sourced from PubChem (CID 57231335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).