acetic acid;2-(2-bromoethyl)propane-1,3-diol

C9H19BrO6 — CID 53446872

IUPACacetic acid;2-(2-bromoethyl)propane-1,3-diol
SMILESCC(=O)O.CC(=O)O.OCC(CO)CCBr
InChIInChI=1S/C5H11BrO2.2C2H4O2/c6-2-1-5(3-7)4-8;2*1-2(3)4/h5,7-8H,1-4H2;2*1H3,(H,3,4)
InChIKeyNDYIICZEYKAHOK-UHFFFAOYSA-N
MW303.15 g/mol
LogP0.55
Rot. Bonds4

About acetic acid;2-(2-bromoethyl)propane-1,3-diol

acetic acid;2-(2-bromoethyl)propane-1,3-diol (PubChem CID 53446872) has the molecular formula C9H19BrO6 and a molecular weight of 303.15 g/mol. Its IUPAC name is acetic acid;2-(2-bromoethyl)propane-1,3-diol.

Molecular Properties

Compound Nameacetic acid;2-(2-bromoethyl)propane-1,3-diol
PubChem CID53446872
Molecular FormulaC9H19BrO6
Molecular Weight303.15 g/mol
Exact Mass302.04
IUPAC Nameacetic acid;2-(2-bromoethyl)propane-1,3-diol
SMILESCC(=O)O.CC(=O)O.OCC(CO)CCBr
InChIInChI=1S/C5H11BrO2.2C2H4O2/c6-2-1-5(3-7)4-8;2*1-2(3)4/h5,7-8H,1-4H2;2*1H3,(H,3,4)
InChIKeyNDYIICZEYKAHOK-UHFFFAOYSA-N
XLogP0.55
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-(2-bromoethyl)butan-1-ol
CID 144850163
acetic acid;2-(hydroxymethyl)dodecane-1,12-diol
CID 173409455
acetic acid;2-ethylpropane-1,3-diol
CID 22936080
acetic acid;2-(hydroxymethyl)butane-1,4-diol;2-methylprop-2-enoic acid
CID 173453943
6-bromo-4-(2-bromoethyl)hexanoic acid
CID 139990739
acetic acid;2-ethylhexane-1,6-diol
CID 175223749
acetic acid;2-(bromomethyl)-3-methylbutan-1-ol
CID 71401552
[4-hydroxy-3-(hydroxymethyl)butyl] acetate
CID 87761693
acetic acid;ethane
CID 173226324
acetic acid;ethane
CID 173144363
acetic acid;ethane
CID 173070051
(2S,3S)-7-bromo-5-(2-bromoethyl)-2-methyl-3-prop-1-en-2-ylheptanoic acid
CID 102013277

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-(2-bromoethyl)propane-1,3-diol?
The IUPAC name of acetic acid;2-(2-bromoethyl)propane-1,3-diol (CID 53446872) is acetic acid;2-(2-bromoethyl)propane-1,3-diol.
What is the SMILES notation for acetic acid;2-(2-bromoethyl)propane-1,3-diol?
The canonical SMILES for acetic acid;2-(2-bromoethyl)propane-1,3-diol is CC(=O)O.CC(=O)O.OCC(CO)CCBr.
What is the InChIKey of acetic acid;2-(2-bromoethyl)propane-1,3-diol?
The InChIKey is NDYIICZEYKAHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11BrO2.2C2H4O2/c6-2-1-5(3-7)4-8;2*1-2(3)4/h5,7-8H,1-4H2;2*1H3,(H,3,4).
What are the key properties of acetic acid;2-(2-bromoethyl)propane-1,3-diol?
acetic acid;2-(2-bromoethyl)propane-1,3-diol has a molecular weight of 303.15 g/mol, XLogP of 0.55, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-(2-bromoethyl)propane-1,3-diol is sourced from PubChem (CID 53446872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).