methyl 3,3-dichloro-2-(dichloromethyl)prop-2-enoate

C5H4Cl4O2 — CID 139704871

IUPACmethyl 3,3-dichloro-2-(dichloromethyl)prop-2-enoate
SMILESCOC(=O)C(=C(Cl)Cl)C(Cl)Cl
InChIInChI=1S/C5H4Cl4O2/c1-11-5(10)2(3(6)7)4(8)9/h3H,1H3
InChIKeyGVNLJTPIGOKDIU-UHFFFAOYSA-N
MW237.90 g/mol
LogP2.65
Rot. Bonds2

About methyl 3,3-dichloro-2-(dichloromethyl)prop-2-enoate

methyl 3,3-dichloro-2-(dichloromethyl)prop-2-enoate (PubChem CID 139704871) has the molecular formula C5H4Cl4O2 and a molecular weight of 237.90 g/mol. Its IUPAC name is methyl 3,3-dichloro-2-(dichloromethyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3,3-dichloro-2-(dichloromethyl)prop-2-enoate
PubChem CID139704871
Molecular FormulaC5H4Cl4O2
Molecular Weight237.90 g/mol
Exact Mass235.90
IUPAC Namemethyl 3,3-dichloro-2-(dichloromethyl)prop-2-enoate
SMILESCOC(=O)C(=C(Cl)Cl)C(Cl)Cl
InChIInChI=1S/C5H4Cl4O2/c1-11-5(10)2(3(6)7)4(8)9/h3H,1H3
InChIKeyGVNLJTPIGOKDIU-UHFFFAOYSA-N
XLogP2.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.90
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dichloro-2-(dichloromethyl)prop-2-enoate?
The IUPAC name of methyl 3,3-dichloro-2-(dichloromethyl)prop-2-enoate (CID 139704871) is methyl 3,3-dichloro-2-(dichloromethyl)prop-2-enoate.
What is the SMILES notation for methyl 3,3-dichloro-2-(dichloromethyl)prop-2-enoate?
The canonical SMILES for methyl 3,3-dichloro-2-(dichloromethyl)prop-2-enoate is COC(=O)C(=C(Cl)Cl)C(Cl)Cl.
What is the InChIKey of methyl 3,3-dichloro-2-(dichloromethyl)prop-2-enoate?
The InChIKey is GVNLJTPIGOKDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4Cl4O2/c1-11-5(10)2(3(6)7)4(8)9/h3H,1H3.
What are the key properties of methyl 3,3-dichloro-2-(dichloromethyl)prop-2-enoate?
methyl 3,3-dichloro-2-(dichloromethyl)prop-2-enoate has a molecular weight of 237.90 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dichloro-2-(dichloromethyl)prop-2-enoate is sourced from PubChem (CID 139704871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).