ethenyl 2-chloroacetate;ethenyl 2-chloropropanoate

C9H12Cl2O4 — CID 23322956

IUPACethenyl 2-chloroacetate;ethenyl 2-chloropropanoate
SMILESC=COC(=O)C(C)Cl.C=COC(=O)CCl
InChIInChI=1S/C5H7ClO2.C4H5ClO2/c1-3-8-5(7)4(2)6;1-2-7-4(6)3-5/h3-4H,1H2,2H3;2H,1,3H2
InChIKeyHTUSTZACUUSXJU-UHFFFAOYSA-N
MW255.10 g/mol
LogP2.21
Rot. Bonds4

About ethenyl 2-chloroacetate;ethenyl 2-chloropropanoate

ethenyl 2-chloroacetate;ethenyl 2-chloropropanoate (PubChem CID 23322956) has the molecular formula C9H12Cl2O4 and a molecular weight of 255.10 g/mol. Its IUPAC name is ethenyl 2-chloroacetate;ethenyl 2-chloropropanoate.

Molecular Properties

Compound Nameethenyl 2-chloroacetate;ethenyl 2-chloropropanoate
PubChem CID23322956
Molecular FormulaC9H12Cl2O4
Molecular Weight255.10 g/mol
Exact Mass254.01
IUPAC Nameethenyl 2-chloroacetate;ethenyl 2-chloropropanoate
SMILESC=COC(=O)C(C)Cl.C=COC(=O)CCl
InChIInChI=1S/C5H7ClO2.C4H5ClO2/c1-3-8-5(7)4(2)6;1-2-7-4(6)3-5/h3-4H,1H2,2H3;2H,1,3H2
InChIKeyHTUSTZACUUSXJU-UHFFFAOYSA-N
XLogP2.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.10
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethenyl 2-aminopropanoate
CID 23374910
ethenyl 3-chloropropanoate
CID 13050129
3-ethenoxy-2-methyl-3-oxopropanoic acid
CID 139933111
ethenyl (2S)-2-amino-4-methylpentanoate
CID 57471579
ethenyl 4-hydroxy-2-methylbutanoate
CID 174580533
dichloromethane;ethenyl acetate
CID 86614662
1-prop-2-enoyloxyethyl 2-chloropropanoate
CID 89183597
ethenyl 2,2-dihydroxyacetate
CID 172859398
3-(2-chloropropanoyloxy)butan-2-yl 2-chloropropanoate
CID 102279540
ethenol;ethenyl 2-aminoacetate
CID 19851300
ethenyl 3,3,3-trifluoro-2-methylpropanoate
CID 174926990
(2-ethenoxy-2-oxoethyl) 2-prop-2-enoyloxypropanoate
CID 19748653

Frequently Asked Questions

What is the IUPAC name of ethenyl 2-chloroacetate;ethenyl 2-chloropropanoate?
The IUPAC name of ethenyl 2-chloroacetate;ethenyl 2-chloropropanoate (CID 23322956) is ethenyl 2-chloroacetate;ethenyl 2-chloropropanoate.
What is the SMILES notation for ethenyl 2-chloroacetate;ethenyl 2-chloropropanoate?
The canonical SMILES for ethenyl 2-chloroacetate;ethenyl 2-chloropropanoate is C=COC(=O)C(C)Cl.C=COC(=O)CCl.
What is the InChIKey of ethenyl 2-chloroacetate;ethenyl 2-chloropropanoate?
The InChIKey is HTUSTZACUUSXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClO2.C4H5ClO2/c1-3-8-5(7)4(2)6;1-2-7-4(6)3-5/h3-4H,1H2,2H3;2H,1,3H2.
What are the key properties of ethenyl 2-chloroacetate;ethenyl 2-chloropropanoate?
ethenyl 2-chloroacetate;ethenyl 2-chloropropanoate has a molecular weight of 255.10 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 2-chloroacetate;ethenyl 2-chloropropanoate is sourced from PubChem (CID 23322956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).