2-(chloromethyl)-2-hydroxybutanoic acid

C5H9ClO3 — CID 22639784

IUPAC2-(chloromethyl)-2-hydroxybutanoic acid
SMILESCCC(O)(CCl)C(=O)O
InChIInChI=1S/C5H9ClO3/c1-2-5(9,3-6)4(7)8/h9H,2-3H2,1H3,(H,7,8)
InChIKeyXNYUTHUUQRFBOK-UHFFFAOYSA-N
MW152.58 g/mol
LogP0.45
Rot. Bonds3

About 2-(chloromethyl)-2-hydroxybutanoic acid

2-(chloromethyl)-2-hydroxybutanoic acid (PubChem CID 22639784) has the molecular formula C5H9ClO3 and a molecular weight of 152.58 g/mol. Its IUPAC name is 2-(chloromethyl)-2-hydroxybutanoic acid.

Molecular Properties

Compound Name2-(chloromethyl)-2-hydroxybutanoic acid
PubChem CID22639784
Molecular FormulaC5H9ClO3
Molecular Weight152.58 g/mol
Exact Mass152.02
IUPAC Name2-(chloromethyl)-2-hydroxybutanoic acid
SMILESCCC(O)(CCl)C(=O)O
InChIInChI=1S/C5H9ClO3/c1-2-5(9,3-6)4(7)8/h9H,2-3H2,1H3,(H,7,8)
InChIKeyXNYUTHUUQRFBOK-UHFFFAOYSA-N
XLogP0.45
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.58
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-2-hydroxybutanoic acid?
The IUPAC name of 2-(chloromethyl)-2-hydroxybutanoic acid (CID 22639784) is 2-(chloromethyl)-2-hydroxybutanoic acid.
What is the SMILES notation for 2-(chloromethyl)-2-hydroxybutanoic acid?
The canonical SMILES for 2-(chloromethyl)-2-hydroxybutanoic acid is CCC(O)(CCl)C(=O)O.
What is the InChIKey of 2-(chloromethyl)-2-hydroxybutanoic acid?
The InChIKey is XNYUTHUUQRFBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO3/c1-2-5(9,3-6)4(7)8/h9H,2-3H2,1H3,(H,7,8).
What are the key properties of 2-(chloromethyl)-2-hydroxybutanoic acid?
2-(chloromethyl)-2-hydroxybutanoic acid has a molecular weight of 152.58 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-2-hydroxybutanoic acid is sourced from PubChem (CID 22639784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).