1-(3-bromo-2-hydroxypropoxy)-3-ethoxypropan-2-ol

C8H17BrO4 — CID 148545337

IUPAC1-(3-bromo-2-hydroxypropoxy)-3-ethoxypropan-2-ol
SMILESCCOCC(O)COCC(O)CBr
InChIInChI=1S/C8H17BrO4/c1-2-12-5-8(11)6-13-4-7(10)3-9/h7-8,10-11H,2-6H2,1H3
InChIKeyMSZFFNGLFIHVRZ-UHFFFAOYSA-N
MW257.12 g/mol
LogP0.16
Rot. Bonds8

About 1-(3-bromo-2-hydroxypropoxy)-3-ethoxypropan-2-ol

1-(3-bromo-2-hydroxypropoxy)-3-ethoxypropan-2-ol (PubChem CID 148545337) has the molecular formula C8H17BrO4 and a molecular weight of 257.12 g/mol. Its IUPAC name is 1-(3-bromo-2-hydroxypropoxy)-3-ethoxypropan-2-ol.

Molecular Properties

Compound Name1-(3-bromo-2-hydroxypropoxy)-3-ethoxypropan-2-ol
PubChem CID148545337
Molecular FormulaC8H17BrO4
Molecular Weight257.12 g/mol
Exact Mass256.03
IUPAC Name1-(3-bromo-2-hydroxypropoxy)-3-ethoxypropan-2-ol
SMILESCCOCC(O)COCC(O)CBr
InChIInChI=1S/C8H17BrO4/c1-2-12-5-8(11)6-13-4-7(10)3-9/h7-8,10-11H,2-6H2,1H3
InChIKeyMSZFFNGLFIHVRZ-UHFFFAOYSA-N
XLogP0.16
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.12
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-amino-3-(3-ethoxy-2-hydroxypropoxy)propan-2-ol
CID 58703853
1-ethoxy-3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoxypropoxy)propoxy]propan-2-ol
CID 172513845
1-[2-(3-ethoxy-2-hydroxypropoxy)ethoxy]butan-2-ol
CID 89027633
1-ethoxypentan-2-ol
CID 21201051
1-ethoxy-3-prop-2-enoxypropan-2-ol
CID 10953806
1-ethoxy-3-[(3-ethoxy-2-hydroxypropyl)amino]propan-2-ol
CID 139812156
sodium;3-ethoxypropane-1,2-diol;hydride
CID 173234204
1-(2-amino-2-methylpropoxy)-3-ethoxypropan-2-ol
CID 106939938
(3S)-4-bromo-3-hydroxybutanoic acid;ethoxyethane
CID 71627707
1-[bis(2-hydroxyethyl)amino]-3-ethoxypropan-2-ol
CID 63932330
1-ethoxy-4-methylpent-4-en-2-ol
CID 79178687
1-ethoxy-4-propoxybutan-2-ol
CID 105111761

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-hydroxypropoxy)-3-ethoxypropan-2-ol?
The IUPAC name of 1-(3-bromo-2-hydroxypropoxy)-3-ethoxypropan-2-ol (CID 148545337) is 1-(3-bromo-2-hydroxypropoxy)-3-ethoxypropan-2-ol.
What is the SMILES notation for 1-(3-bromo-2-hydroxypropoxy)-3-ethoxypropan-2-ol?
The canonical SMILES for 1-(3-bromo-2-hydroxypropoxy)-3-ethoxypropan-2-ol is CCOCC(O)COCC(O)CBr.
What is the InChIKey of 1-(3-bromo-2-hydroxypropoxy)-3-ethoxypropan-2-ol?
The InChIKey is MSZFFNGLFIHVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17BrO4/c1-2-12-5-8(11)6-13-4-7(10)3-9/h7-8,10-11H,2-6H2,1H3.
What are the key properties of 1-(3-bromo-2-hydroxypropoxy)-3-ethoxypropan-2-ol?
1-(3-bromo-2-hydroxypropoxy)-3-ethoxypropan-2-ol has a molecular weight of 257.12 g/mol, XLogP of 0.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-hydroxypropoxy)-3-ethoxypropan-2-ol is sourced from PubChem (CID 148545337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).