methyl 3-chloro-2-hydroxy-2-methylpropanoate

C5H9ClO3 — CID 54594520

IUPACmethyl 3-chloro-2-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)(O)CCl
InChIInChI=1S/C5H9ClO3/c1-5(8,3-6)4(7)9-2/h8H,3H2,1-2H3
InChIKeyBDSVDNFVTBADFO-UHFFFAOYSA-N
MW152.58 g/mol
LogP0.15
Rot. Bonds2

About methyl 3-chloro-2-hydroxy-2-methylpropanoate

methyl 3-chloro-2-hydroxy-2-methylpropanoate (PubChem CID 54594520) has the molecular formula C5H9ClO3 and a molecular weight of 152.58 g/mol. Its IUPAC name is methyl 3-chloro-2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-chloro-2-hydroxy-2-methylpropanoate
PubChem CID54594520
Molecular FormulaC5H9ClO3
Molecular Weight152.58 g/mol
Exact Mass152.02
IUPAC Namemethyl 3-chloro-2-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)(O)CCl
InChIInChI=1S/C5H9ClO3/c1-5(8,3-6)4(7)9-2/h8H,3H2,1-2H3
InChIKeyBDSVDNFVTBADFO-UHFFFAOYSA-N
XLogP0.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.58
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 methyl 3-chloro-2-hydroxy-2-methylpropanoate?
The IUPAC name of methyl 3-chloro-2-hydroxy-2-methylpropanoate (CID 54594520) is methyl 3-chloro-2-hydroxy-2-methylpropanoate.
What is the SMILES notation for methyl 3-chloro-2-hydroxy-2-methylpropanoate?
The canonical SMILES for methyl 3-chloro-2-hydroxy-2-methylpropanoate is COC(=O)C(C)(O)CCl.
What is the InChIKey of methyl 3-chloro-2-hydroxy-2-methylpropanoate?
The InChIKey is BDSVDNFVTBADFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO3/c1-5(8,3-6)4(7)9-2/h8H,3H2,1-2H3.
What are the key properties of methyl 3-chloro-2-hydroxy-2-methylpropanoate?
methyl 3-chloro-2-hydroxy-2-methylpropanoate has a molecular weight of 152.58 g/mol, XLogP of 0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 54594520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).