ethyl 3-(2-chloroacetyl)oxy-2-methylprop-2-enoate

C8H11ClO4 — CID 57172104

IUPACethyl 3-(2-chloroacetyl)oxy-2-methylprop-2-enoate
SMILESCCOC(=O)C(C)=COC(=O)CCl
InChIInChI=1S/C8H11ClO4/c1-3-12-8(11)6(2)5-13-7(10)4-9/h5H,3-4H2,1-2H3
InChIKeyDLGNVEABDGQLGK-UHFFFAOYSA-N
MW206.62 g/mol
LogP1.24
Rot. Bonds4

About ethyl 3-(2-chloroacetyl)oxy-2-methylprop-2-enoate

ethyl 3-(2-chloroacetyl)oxy-2-methylprop-2-enoate (PubChem CID 57172104) has the molecular formula C8H11ClO4 and a molecular weight of 206.62 g/mol. Its IUPAC name is ethyl 3-(2-chloroacetyl)oxy-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(2-chloroacetyl)oxy-2-methylprop-2-enoate
PubChem CID57172104
Molecular FormulaC8H11ClO4
Molecular Weight206.62 g/mol
Exact Mass206.03
IUPAC Nameethyl 3-(2-chloroacetyl)oxy-2-methylprop-2-enoate
SMILESCCOC(=O)C(C)=COC(=O)CCl
InChIInChI=1S/C8H11ClO4/c1-3-12-8(11)6(2)5-13-7(10)4-9/h5H,3-4H2,1-2H3
InChIKeyDLGNVEABDGQLGK-UHFFFAOYSA-N
XLogP1.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.62
LogP ≤ 51.24
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(3-ethoxy-2-methyl-3-oxoprop-1-enyl) (Z)-but-2-enedioate
CID 174579403
ethyl 2-methyl-3-(2,2,2-trifluoroacetyl)oxyprop-2-enoate
CID 57075725
ethyl 2-chloroacetate
CID 7751
ethyl 3-amino-2-methylprop-2-enoate
CID 54558291
ethyl 3-(2-aminoethoxy)-2-methylprop-2-enoate
CID 173442797
ethyl (E)-2-methylpent-2-enoate
CID 6436311
diethyl (2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedioate
CID 14755504
ethyl 2-methyl-3-silylprop-2-enoate
CID 173118701
ethyl 2-methyl-3-methylidenephosphanylprop-2-enoate
CID 91329650
diethyl 2-methylpent-2-enedioate
CID 592902
ethyl (E)-2-methyl-3-(2-methylpropoxy)prop-2-enoate
CID 153430214
ethyl (E)-3-[dimethoxy(methyl)silyl]oxy-2-methylprop-2-enoate
CID 21285834

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chloroacetyl)oxy-2-methylprop-2-enoate?
The IUPAC name of ethyl 3-(2-chloroacetyl)oxy-2-methylprop-2-enoate (CID 57172104) is ethyl 3-(2-chloroacetyl)oxy-2-methylprop-2-enoate.
What is the SMILES notation for ethyl 3-(2-chloroacetyl)oxy-2-methylprop-2-enoate?
The canonical SMILES for ethyl 3-(2-chloroacetyl)oxy-2-methylprop-2-enoate is CCOC(=O)C(C)=COC(=O)CCl.
What is the InChIKey of ethyl 3-(2-chloroacetyl)oxy-2-methylprop-2-enoate?
The InChIKey is DLGNVEABDGQLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClO4/c1-3-12-8(11)6(2)5-13-7(10)4-9/h5H,3-4H2,1-2H3.
What are the key properties of ethyl 3-(2-chloroacetyl)oxy-2-methylprop-2-enoate?
ethyl 3-(2-chloroacetyl)oxy-2-methylprop-2-enoate has a molecular weight of 206.62 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chloroacetyl)oxy-2-methylprop-2-enoate is sourced from PubChem (CID 57172104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).