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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Related Compounds

methyl 3,3-dibromo-2-(dichloromethyl)prop-2-enoate
CID 139704866
methyl (E)-2-chloro-3-(dichloromethyl)-4,4-dimethoxybut-2-enoate
CID 101357597
methyl 4,4-dichloro-2-(methoxymethylidene)-3-oxobutanoate
CID 150262528
dimethyl oxalate
CID 11120
methyl 3,3-dichloro-2-(trichloromethyl)prop-2-enoate
CID 139704869
methyl 2-[(2,2-dichloroacetyl)amino]prop-2-enoate
CID 15877222
dimethyl oxalate;hydrochloride
CID 172754902
methyl 2-(dichloromethylidene)-4,4-difluorobut-3-enoate
CID 158088917
1-O-(dichloromethyl) 4-O-methyl 2,3-dioxobutanedioate
CID 153495742
2-chloropropane;methyl acetate
CID 157293612
trimethyl 2-chloroethene-1,1,2-tricarboxylate
CID 10799846
methyl (E)-4,4-dibromo-3-[bromo(chloro)methyl]-2-chlorobut-2-enoate
CID 11486937

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).