1,1-dichloroethene;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl prop-2-enoate

C17H24Cl2O7 — CID 157375556

IUPAC1,1-dichloroethene;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl prop-2-enoate
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC.C=C(Cl)Cl.C=CC(=O)OCC1CO1
InChIInChI=1S/C6H8O3.C5H8O2.C4H6O2.C2H2Cl2/c1-2-6(7)9-4-5-3-8-5;1-4(2)5(6)7-3;1-3(2)4(5)6;1-2(3)4/h2,5H,1,3-4H2;1H2,2-3H3;1H2,2H3,(H,5,6);1H2
InChIKeyBKHCHEMVWKNNFC-UHFFFAOYSA-N
MW411.28 g/mol
LogP3.43
Rot. Bonds5

About 1,1-dichloroethene;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl prop-2-enoate

1,1-dichloroethene;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl prop-2-enoate (PubChem CID 157375556) has the molecular formula C17H24Cl2O7 and a molecular weight of 411.28 g/mol. Its IUPAC name is 1,1-dichloroethene;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl prop-2-enoate.

Molecular Properties

Compound Name1,1-dichloroethene;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl prop-2-enoate
PubChem CID157375556
Molecular FormulaC17H24Cl2O7
Molecular Weight411.28 g/mol
Exact Mass410.09
IUPAC Name1,1-dichloroethene;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl prop-2-enoate
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC.C=C(Cl)Cl.C=CC(=O)OCC1CO1
InChIInChI=1S/C6H8O3.C5H8O2.C4H6O2.C2H2Cl2/c1-2-6(7)9-4-5-3-8-5;1-4(2)5(6)7-3;1-3(2)4(5)6;1-2(3)4/h2,5H,1,3-4H2;1H2,2-3H3;1H2,2H3,(H,5,6);1H2
InChIKeyBKHCHEMVWKNNFC-UHFFFAOYSA-N
XLogP3.43
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.28
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1,1-dichloroethene;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;oxolan-2-ylmethyl prop-2-enoate
CID 87428070
1,1-dichloroethene;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 5-cyano-2-methylidenepent-4-enoate
CID 173357952
butyl prop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87732224
butyl 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate
CID 88777427
oxiran-2-ylmethyl prop-2-enoate;sulfane
CID 174424436
pentakis(ethyl prop-2-enoate);heptakis(methyl 2-methylprop-2-enoate);heptakis(2-methylprop-2-enoic acid)
CID 173459467
butyl 2-methylprop-2-enoate;ethene;oxiran-2-ylmethyl prop-2-enoate
CID 135308468
ethanol;oxiran-2-ylmethyl prop-2-enoate
CID 87285027
2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate;phosphoric acid
CID 175461208
(Z)-but-2-enedioic acid;oxiran-2-ylmethyl prop-2-enoate
CID 174820193
2-[(1-ethenylcyclopropyl)oxymethyl]oxirane;methyl 2-methylprop-2-enoate
CID 88834944
[(2R)-oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 904806

Frequently Asked Questions

What is the IUPAC name of 1,1-dichloroethene;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl prop-2-enoate?
The IUPAC name of 1,1-dichloroethene;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl prop-2-enoate (CID 157375556) is 1,1-dichloroethene;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl prop-2-enoate.
What is the SMILES notation for 1,1-dichloroethene;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl prop-2-enoate?
The canonical SMILES for 1,1-dichloroethene;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl prop-2-enoate is C=C(C)C(=O)O.C=C(C)C(=O)OC.C=C(Cl)Cl.C=CC(=O)OCC1CO1.
What is the InChIKey of 1,1-dichloroethene;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl prop-2-enoate?
The InChIKey is BKHCHEMVWKNNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3.C5H8O2.C4H6O2.C2H2Cl2/c1-2-6(7)9-4-5-3-8-5;1-4(2)5(6)7-3;1-3(2)4(5)6;1-2(3)4/h2,5H,1,3-4H2;1H2,2-3H3;1H2,2H3,(H,5,6);1H2.
What are the key properties of 1,1-dichloroethene;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl prop-2-enoate?
1,1-dichloroethene;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl prop-2-enoate has a molecular weight of 411.28 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dichloroethene;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl prop-2-enoate is sourced from PubChem (CID 157375556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).