2-bromo-3,3-dimethoxypropan-1-ol

C5H11BrO3 — CID 118614047

IUPAC2-bromo-3,3-dimethoxypropan-1-ol
SMILESCOC(OC)C(Br)CO
InChIInChI=1S/C5H11BrO3/c1-8-5(9-2)4(6)3-7/h4-5,7H,3H2,1-2H3
InChIKeyAGTBZXPFCFUTOI-UHFFFAOYSA-N
MW199.04 g/mol
LogP0.36
Rot. Bonds4

About 2-bromo-3,3-dimethoxypropan-1-ol

2-bromo-3,3-dimethoxypropan-1-ol (PubChem CID 118614047) has the molecular formula C5H11BrO3 and a molecular weight of 199.04 g/mol. Its IUPAC name is 2-bromo-3,3-dimethoxypropan-1-ol.

Molecular Properties

Compound Name2-bromo-3,3-dimethoxypropan-1-ol
PubChem CID118614047
Molecular FormulaC5H11BrO3
Molecular Weight199.04 g/mol
Exact Mass197.99
IUPAC Name2-bromo-3,3-dimethoxypropan-1-ol
SMILESCOC(OC)C(Br)CO
InChIInChI=1S/C5H11BrO3/c1-8-5(9-2)4(6)3-7/h4-5,7H,3H2,1-2H3
InChIKeyAGTBZXPFCFUTOI-UHFFFAOYSA-N
XLogP0.36
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.04
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3,3-dimethoxypropan-1-ol
CID 119096370
1,1-dibromo-2,2-dimethoxyethane
CID 141258763
(2S,3S,4R)-5,5-dimethoxypentane-1,2,3,4-tetrol
CID 148549371
(2S,3R)-2,3-dimethoxybutane-1,4-diol
CID 119097957
ethane;2-methoxybutan-1-ol
CID 174440725
(8-bromo-9,9-dimethoxynonyl) acetate
CID 154158638
bromo(methoxy)methanol
CID 54225350
(2R)-2-bromopropan-1-ol
CID 12579096
1-(2-bromo-3,3-dimethoxypropyl)-4-(2-methylpropyl)benzene
CID 70467158
magnesium;2,2-dimethoxyethanol;hydride
CID 174500323
2,2-dimethoxyethane-1,1-diol
CID 14146820
2-bromo-1-nitropropane-1,3-diol
CID 22119338

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3,3-dimethoxypropan-1-ol?
The IUPAC name of 2-bromo-3,3-dimethoxypropan-1-ol (CID 118614047) is 2-bromo-3,3-dimethoxypropan-1-ol.
What is the SMILES notation for 2-bromo-3,3-dimethoxypropan-1-ol?
The canonical SMILES for 2-bromo-3,3-dimethoxypropan-1-ol is COC(OC)C(Br)CO.
What is the InChIKey of 2-bromo-3,3-dimethoxypropan-1-ol?
The InChIKey is AGTBZXPFCFUTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11BrO3/c1-8-5(9-2)4(6)3-7/h4-5,7H,3H2,1-2H3.
What are the key properties of 2-bromo-3,3-dimethoxypropan-1-ol?
2-bromo-3,3-dimethoxypropan-1-ol has a molecular weight of 199.04 g/mol, XLogP of 0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,3-dimethoxypropan-1-ol is sourced from PubChem (CID 118614047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).