2-acetyloxy-2-(chloromethyl)butanoic acid

C7H11ClO4 — CID 19037242

IUPAC2-acetyloxy-2-(chloromethyl)butanoic acid
SMILESCCC(CCl)(OC(C)=O)C(=O)O
InChIInChI=1S/C7H11ClO4/c1-3-7(4-8,6(10)11)12-5(2)9/h3-4H2,1-2H3,(H,10,11)
InChIKeyUUDLOXYNMHZUQO-UHFFFAOYSA-N
MW194.61 g/mol
LogP1.02
Rot. Bonds4

About 2-acetyloxy-2-(chloromethyl)butanoic acid

2-acetyloxy-2-(chloromethyl)butanoic acid (PubChem CID 19037242) has the molecular formula C7H11ClO4 and a molecular weight of 194.61 g/mol. Its IUPAC name is 2-acetyloxy-2-(chloromethyl)butanoic acid.

Molecular Properties

Compound Name2-acetyloxy-2-(chloromethyl)butanoic acid
PubChem CID19037242
Molecular FormulaC7H11ClO4
Molecular Weight194.61 g/mol
Exact Mass194.03
IUPAC Name2-acetyloxy-2-(chloromethyl)butanoic acid
SMILESCCC(CCl)(OC(C)=O)C(=O)O
InChIInChI=1S/C7H11ClO4/c1-3-7(4-8,6(10)11)12-5(2)9/h3-4H2,1-2H3,(H,10,11)
InChIKeyUUDLOXYNMHZUQO-UHFFFAOYSA-N
XLogP1.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.61
LogP ≤ 51.02
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

2-Chloroethyl 2-hydroxy-2-methylbutyrate
CID 18953220
2-(Chloromethyl)-2-hydroxybutanoic acid
CID 22639784
2-(Dichloromethyl)-2-hydroxybutanoic acid
CID 22639790
2-(2-Chloroacetyl)oxy-2-methylpropanoic acid
CID 53903548
2-Chloro-2-(3-chloropropanoyloxy)-3-methylbutanoic acid
CID 53910893
(2S)-2-(chloromethyl)-2-hydroxybutanoic acid
CID 55298429
(2S)-2-(dichloromethyl)-2-hydroxybutanoic acid
CID 88061719
4-Chloro-2-ethyl-2-oxalooxybutanoic acid
CID 178064972
Methyl 4-chloro-2-hydroxy-2-methylbutanoate
CID 55300918
2-(2-Chloroethoxy)-2-methylbutanoic acid
CID 83225033
(2R,3R)-3-chloro-2-hydroxy-2-methylbutanoic acid
CID 131187418

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-2-(chloromethyl)butanoic acid?
The IUPAC name of 2-acetyloxy-2-(chloromethyl)butanoic acid (CID 19037242) is 2-acetyloxy-2-(chloromethyl)butanoic acid.
What is the SMILES notation for 2-acetyloxy-2-(chloromethyl)butanoic acid?
The canonical SMILES for 2-acetyloxy-2-(chloromethyl)butanoic acid is CCC(CCl)(OC(C)=O)C(=O)O.
What is the InChIKey of 2-acetyloxy-2-(chloromethyl)butanoic acid?
The InChIKey is UUDLOXYNMHZUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO4/c1-3-7(4-8,6(10)11)12-5(2)9/h3-4H2,1-2H3,(H,10,11).
What are the key properties of 2-acetyloxy-2-(chloromethyl)butanoic acid?
2-acetyloxy-2-(chloromethyl)butanoic acid has a molecular weight of 194.61 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-2-(chloromethyl)butanoic acid is sourced from PubChem (CID 19037242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).