methyl 2-acetyloxy-3-chloropropanoate

C6H9ClO4 — CID 15736575

IUPACmethyl 2-acetyloxy-3-chloropropanoate
SMILESCOC(=O)C(CCl)OC(C)=O
InChIInChI=1S/C6H9ClO4/c1-4(8)11-5(3-7)6(9)10-2/h5H,3H2,1-2H3
InChIKeyUBLCJZKDINZZAY-UHFFFAOYSA-N
MW180.59 g/mol
LogP0.33
Rot. Bonds3

About methyl 2-acetyloxy-3-chloropropanoate

methyl 2-acetyloxy-3-chloropropanoate (PubChem CID 15736575) has the molecular formula C6H9ClO4 and a molecular weight of 180.59 g/mol. Its IUPAC name is methyl 2-acetyloxy-3-chloropropanoate.

Molecular Properties

Compound Namemethyl 2-acetyloxy-3-chloropropanoate
PubChem CID15736575
Molecular FormulaC6H9ClO4
Molecular Weight180.59 g/mol
Exact Mass180.02
IUPAC Namemethyl 2-acetyloxy-3-chloropropanoate
SMILESCOC(=O)C(CCl)OC(C)=O
InChIInChI=1S/C6H9ClO4/c1-4(8)11-5(3-7)6(9)10-2/h5H,3H2,1-2H3
InChIKeyUBLCJZKDINZZAY-UHFFFAOYSA-N
XLogP0.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.59
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-acetyloxy-3-chloropropanoate?
The IUPAC name of methyl 2-acetyloxy-3-chloropropanoate (CID 15736575) is methyl 2-acetyloxy-3-chloropropanoate.
What is the SMILES notation for methyl 2-acetyloxy-3-chloropropanoate?
The canonical SMILES for methyl 2-acetyloxy-3-chloropropanoate is COC(=O)C(CCl)OC(C)=O.
What is the InChIKey of methyl 2-acetyloxy-3-chloropropanoate?
The InChIKey is UBLCJZKDINZZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO4/c1-4(8)11-5(3-7)6(9)10-2/h5H,3H2,1-2H3.
What are the key properties of methyl 2-acetyloxy-3-chloropropanoate?
methyl 2-acetyloxy-3-chloropropanoate has a molecular weight of 180.59 g/mol, XLogP of 0.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyloxy-3-chloropropanoate is sourced from PubChem (CID 15736575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).