chloromethyl 2-methylpropanoate;2-methylpropanoic acid

C9H17ClO4 — CID 158352100

IUPACchloromethyl 2-methylpropanoate;2-methylpropanoic acid
SMILESCC(C)C(=O)O.CC(C)C(=O)OCCl
InChIInChI=1S/C5H9ClO2.C4H8O2/c1-4(2)5(7)8-3-6;1-3(2)4(5)6/h4H,3H2,1-2H3;3H,1-2H3,(H,5,6)
InChIKeyGSLDCBNKKNEQAN-UHFFFAOYSA-N
MW224.68 g/mol
LogP2.11
Rot. Bonds3

About chloromethyl 2-methylpropanoate;2-methylpropanoic acid

chloromethyl 2-methylpropanoate;2-methylpropanoic acid (PubChem CID 158352100) has the molecular formula C9H17ClO4 and a molecular weight of 224.68 g/mol. Its IUPAC name is chloromethyl 2-methylpropanoate;2-methylpropanoic acid.

Molecular Properties

Compound Namechloromethyl 2-methylpropanoate;2-methylpropanoic acid
PubChem CID158352100
Molecular FormulaC9H17ClO4
Molecular Weight224.68 g/mol
Exact Mass224.08
IUPAC Namechloromethyl 2-methylpropanoate;2-methylpropanoic acid
SMILESCC(C)C(=O)O.CC(C)C(=O)OCCl
InChIInChI=1S/C5H9ClO2.C4H8O2/c1-4(2)5(7)8-3-6;1-3(2)4(5)6/h4H,3H2,1-2H3;3H,1-2H3,(H,5,6)
InChIKeyGSLDCBNKKNEQAN-UHFFFAOYSA-N
XLogP2.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.68
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dichloromethane;2-methylpropanoic acid
CID 161358956
2-methylpropanoic acid;ruthenium
CID 88674751
2-methylpropanoic acid
CID 173073412
ethyl 2-methylpropanoate;methyl 2-methylpropanoate;2-methylpropanoic acid
CID 157438192
methanol;2-methylpropanoic acid
CID 159214919
CID 161404788
CID 161404788
alumane;2-methylpropanoic acid
CID 173068323
cerium;tris(2-methylpropanoic acid)
CID 153360547
azane;2-methylpropanoic acid;hydrate
CID 161320294
2-methylpropanoic acid;oxiran-2-ylmethyl 2-methylpropanoate
CID 161434181
ethyl 2-methylpropanoate;pentachloro-λ5-stibane
CID 139244131
lithium;hydride;bis(2-methylpropanoic acid)
CID 175577602

Frequently Asked Questions

What is the IUPAC name of chloromethyl 2-methylpropanoate;2-methylpropanoic acid?
The IUPAC name of chloromethyl 2-methylpropanoate;2-methylpropanoic acid (CID 158352100) is chloromethyl 2-methylpropanoate;2-methylpropanoic acid.
What is the SMILES notation for chloromethyl 2-methylpropanoate;2-methylpropanoic acid?
The canonical SMILES for chloromethyl 2-methylpropanoate;2-methylpropanoic acid is CC(C)C(=O)O.CC(C)C(=O)OCCl.
What is the InChIKey of chloromethyl 2-methylpropanoate;2-methylpropanoic acid?
The InChIKey is GSLDCBNKKNEQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO2.C4H8O2/c1-4(2)5(7)8-3-6;1-3(2)4(5)6/h4H,3H2,1-2H3;3H,1-2H3,(H,5,6).
What are the key properties of chloromethyl 2-methylpropanoate;2-methylpropanoic acid?
chloromethyl 2-methylpropanoate;2-methylpropanoic acid has a molecular weight of 224.68 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 2-methylpropanoate;2-methylpropanoic acid is sourced from PubChem (CID 158352100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).