1-(2-bromo-1-butoxyethoxy)propan-2-ol

C9H19BrO3 — CID 57109910

IUPAC1-(2-bromo-1-butoxyethoxy)propan-2-ol
SMILESCCCCOC(CBr)OCC(C)O
InChIInChI=1S/C9H19BrO3/c1-3-4-5-12-9(6-10)13-7-8(2)11/h8-9,11H,3-7H2,1-2H3
InChIKeyDFBCCMTUBRSLJR-UHFFFAOYSA-N
MW255.15 g/mol
LogP1.92
Rot. Bonds8

About 1-(2-bromo-1-butoxyethoxy)propan-2-ol

1-(2-bromo-1-butoxyethoxy)propan-2-ol (PubChem CID 57109910) has the molecular formula C9H19BrO3 and a molecular weight of 255.15 g/mol. Its IUPAC name is 1-(2-bromo-1-butoxyethoxy)propan-2-ol.

Molecular Properties

Compound Name1-(2-bromo-1-butoxyethoxy)propan-2-ol
PubChem CID57109910
Molecular FormulaC9H19BrO3
Molecular Weight255.15 g/mol
Exact Mass254.05
IUPAC Name1-(2-bromo-1-butoxyethoxy)propan-2-ol
SMILESCCCCOC(CBr)OCC(C)O
InChIInChI=1S/C9H19BrO3/c1-3-4-5-12-9(6-10)13-7-8(2)11/h8-9,11H,3-7H2,1-2H3
InChIKeyDFBCCMTUBRSLJR-UHFFFAOYSA-N
XLogP1.92
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.15
LogP ≤ 51.92
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

(2S)-1-butoxypropan-2-ol
CID 54289557
1-(3-phenyl-1-tetradecoxypropoxy)propan-2-ol
CID 70586721
1-(1-butoxypropan-2-yloxy)propan-2-ol;1-(1-methoxypropan-2-yloxy)propan-2-ol
CID 88546913
1,1,4,4-tetrabutoxybutane
CID 139887225
1-(butoxymethoxy)propan-2-ol
CID 131855718
1-butoxypropan-2-ol;1-hexoxypropan-2-ol
CID 158093750
1-(1-hexoxypropan-2-yloxy)propan-2-ol
CID 22182175
1-[1-(1-butoxyethoxy)ethoxy]butane;propane-1,2-diol
CID 87392981
4-butoxy-5-(2-hydroxyethoxy)-2-(2-hydroxypropoxy)pentan-1-ol
CID 22467714
2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;1-propoxybutane
CID 87650391
1-[1-(1-heptoxypropan-2-yloxy)propan-2-yloxy]propan-2-ol
CID 90302179
1-pentoxyethanol
CID 19598527

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-1-butoxyethoxy)propan-2-ol?
The IUPAC name of 1-(2-bromo-1-butoxyethoxy)propan-2-ol (CID 57109910) is 1-(2-bromo-1-butoxyethoxy)propan-2-ol.
What is the SMILES notation for 1-(2-bromo-1-butoxyethoxy)propan-2-ol?
The canonical SMILES for 1-(2-bromo-1-butoxyethoxy)propan-2-ol is CCCCOC(CBr)OCC(C)O.
What is the InChIKey of 1-(2-bromo-1-butoxyethoxy)propan-2-ol?
The InChIKey is DFBCCMTUBRSLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19BrO3/c1-3-4-5-12-9(6-10)13-7-8(2)11/h8-9,11H,3-7H2,1-2H3.
What are the key properties of 1-(2-bromo-1-butoxyethoxy)propan-2-ol?
1-(2-bromo-1-butoxyethoxy)propan-2-ol has a molecular weight of 255.15 g/mol, XLogP of 1.92, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-1-butoxyethoxy)propan-2-ol is sourced from PubChem (CID 57109910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).