chloroethene;ethenyl acetate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-(oxiran-2-ylmethyl)but-3-enoate

C22H32Cl2O8 — CID 173416069

IUPACchloroethene;ethenyl acetate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-(oxiran-2-ylmethyl)but-3-enoate
SMILESC=C(C)C(=O)O.C=CC(CC1CO1)C(=O)OCC1CO1.C=CCl.C=CCl.C=COC(C)=O
InChIInChI=1S/C10H14O4.2C4H6O2.2C2H3Cl/c1-2-7(3-8-4-12-8)10(11)14-6-9-5-13-9;1-3-6-4(2)5;1-3(2)4(5)6;2*1-2-3/h2,7-9H,1,3-6H2;3H,1H2,2H3;1H2,2H3,(H,5,6);2*2H,1H2
InChIKeyFLIJWHJEALSSTN-UHFFFAOYSA-N
MW495.40 g/mol
LogP4.60
Rot. Bonds8

About chloroethene;ethenyl acetate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-(oxiran-2-ylmethyl)but-3-enoate

chloroethene;ethenyl acetate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-(oxiran-2-ylmethyl)but-3-enoate (PubChem CID 173416069) has the molecular formula C22H32Cl2O8 and a molecular weight of 495.40 g/mol. Its IUPAC name is chloroethene;ethenyl acetate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-(oxiran-2-ylmethyl)but-3-enoate.

Molecular Properties

Compound Namechloroethene;ethenyl acetate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-(oxiran-2-ylmethyl)but-3-enoate
PubChem CID173416069
Molecular FormulaC22H32Cl2O8
Molecular Weight495.40 g/mol
Exact Mass494.15
IUPAC Namechloroethene;ethenyl acetate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-(oxiran-2-ylmethyl)but-3-enoate
SMILESC=C(C)C(=O)O.C=CC(CC1CO1)C(=O)OCC1CO1.C=CCl.C=CCl.C=COC(C)=O
InChIInChI=1S/C10H14O4.2C4H6O2.2C2H3Cl/c1-2-7(3-8-4-12-8)10(11)14-6-9-5-13-9;1-3-6-4(2)5;1-3(2)4(5)6;2*1-2-3/h2,7-9H,1,3-6H2;3H,1H2,2H3;1H2,2H3,(H,5,6);2*2H,1H2
InChIKeyFLIJWHJEALSSTN-UHFFFAOYSA-N
XLogP4.60
TPSA114.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.40
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chloroethene;ethenyl acetate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-(oxiran-2-ylmethyl)but-3-enoate?
The IUPAC name of chloroethene;ethenyl acetate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-(oxiran-2-ylmethyl)but-3-enoate (CID 173416069) is chloroethene;ethenyl acetate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-(oxiran-2-ylmethyl)but-3-enoate.
What is the SMILES notation for chloroethene;ethenyl acetate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-(oxiran-2-ylmethyl)but-3-enoate?
The canonical SMILES for chloroethene;ethenyl acetate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-(oxiran-2-ylmethyl)but-3-enoate is C=C(C)C(=O)O.C=CC(CC1CO1)C(=O)OCC1CO1.C=CCl.C=CCl.C=COC(C)=O.
What is the InChIKey of chloroethene;ethenyl acetate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-(oxiran-2-ylmethyl)but-3-enoate?
The InChIKey is FLIJWHJEALSSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4.2C4H6O2.2C2H3Cl/c1-2-7(3-8-4-12-8)10(11)14-6-9-5-13-9;1-3-6-4(2)5;1-3(2)4(5)6;2*1-2-3/h2,7-9H,1,3-6H2;3H,1H2,2H3;1H2,2H3,(H,5,6);2*2H,1H2.
What are the key properties of chloroethene;ethenyl acetate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-(oxiran-2-ylmethyl)but-3-enoate?
chloroethene;ethenyl acetate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-(oxiran-2-ylmethyl)but-3-enoate has a molecular weight of 495.40 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for chloroethene;ethenyl acetate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-(oxiran-2-ylmethyl)but-3-enoate is sourced from PubChem (CID 173416069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).