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

C5H3Cl5O2 — CID 139704869

IUPACmethyl 3,3-dichloro-2-(trichloromethyl)prop-2-enoate
SMILESCOC(=O)C(=C(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C5H3Cl5O2/c1-12-4(11)2(3(6)7)5(8,9)10/h1H3
InChIKeyOCLZNDABXDNRHC-UHFFFAOYSA-N
MW272.34 g/mol
LogP3.22
Rot. Bonds1

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

methyl 3,3-dichloro-2-(trichloromethyl)prop-2-enoate (PubChem CID 139704869) has the molecular formula C5H3Cl5O2 and a molecular weight of 272.34 g/mol. Its IUPAC name is methyl 3,3-dichloro-2-(trichloromethyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3,3-dichloro-2-(trichloromethyl)prop-2-enoate
PubChem CID139704869
Molecular FormulaC5H3Cl5O2
Molecular Weight272.34 g/mol
Exact Mass269.86
IUPAC Namemethyl 3,3-dichloro-2-(trichloromethyl)prop-2-enoate
SMILESCOC(=O)C(=C(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C5H3Cl5O2/c1-12-4(11)2(3(6)7)5(8,9)10/h1H3
InChIKeyOCLZNDABXDNRHC-UHFFFAOYSA-N
XLogP3.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.22
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-(trichloromethyl)prop-2-enoate?
The IUPAC name of methyl 3,3-dichloro-2-(trichloromethyl)prop-2-enoate (CID 139704869) is methyl 3,3-dichloro-2-(trichloromethyl)prop-2-enoate.
What is the SMILES notation for methyl 3,3-dichloro-2-(trichloromethyl)prop-2-enoate?
The canonical SMILES for methyl 3,3-dichloro-2-(trichloromethyl)prop-2-enoate is COC(=O)C(=C(Cl)Cl)C(Cl)(Cl)Cl.
What is the InChIKey of methyl 3,3-dichloro-2-(trichloromethyl)prop-2-enoate?
The InChIKey is OCLZNDABXDNRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3Cl5O2/c1-12-4(11)2(3(6)7)5(8,9)10/h1H3.
What are the key properties of methyl 3,3-dichloro-2-(trichloromethyl)prop-2-enoate?
methyl 3,3-dichloro-2-(trichloromethyl)prop-2-enoate has a molecular weight of 272.34 g/mol, XLogP of 3.22, 1 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-(trichloromethyl)prop-2-enoate is sourced from PubChem (CID 139704869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).