methyl (E)-4,4-dichloropent-2-enoate

C6H8Cl2O2 — CID 119097807

IUPACmethyl (E)-4,4-dichloropent-2-enoate
SMILESCOC(=O)/C=C/C(C)(Cl)Cl
InChIInChI=1S/C6H8Cl2O2/c1-6(7,8)4-3-5(9)10-2/h3-4H,1-2H3/b4-3+
InChIKeyCUSXUFSFKVOWET-ONEGZZNKSA-N
MW183.03 g/mol
LogP1.91
Rot. Bonds2

About methyl (E)-4,4-dichloropent-2-enoate

methyl (E)-4,4-dichloropent-2-enoate (PubChem CID 119097807) has the molecular formula C6H8Cl2O2 and a molecular weight of 183.03 g/mol. Its IUPAC name is methyl (E)-4,4-dichloropent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4,4-dichloropent-2-enoate
PubChem CID119097807
Molecular FormulaC6H8Cl2O2
Molecular Weight183.03 g/mol
Exact Mass181.99
IUPAC Namemethyl (E)-4,4-dichloropent-2-enoate
SMILESCOC(=O)/C=C/C(C)(Cl)Cl
InChIInChI=1S/C6H8Cl2O2/c1-6(7,8)4-3-5(9)10-2/h3-4H,1-2H3/b4-3+
InChIKeyCUSXUFSFKVOWET-ONEGZZNKSA-N
XLogP1.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.03
LogP ≤ 51.91
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 2-pentenoate
CID 5364718
Methyl pentenoate
CID 519179
methyl (Z)-pent-2-enoate
CID 6197811
ethyl (E)-4-chloropent-2-enoate
CID 11629648
methyl (E)-4,4,4-trichlorobut-2-enoate
CID 88598085
methyl (2Z)-hexa-2,5-dienoate
CID 10975488
methyl (2Z)-2-chloro-2-pentenoate
CID 11829609
methyl (E)-2-chloropent-2-enoate
CID 14470392
Methyl (2E)-2,5-hexadienoate
CID 5365558
2,5-Hexadienoic acid, methyl ester
CID 548845
methyl (E)-5-chloropent-2-enoate
CID 12794922
methyl (E)-4-chloropent-2-enoate
CID 20288703

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4,4-dichloropent-2-enoate?
The IUPAC name of methyl (E)-4,4-dichloropent-2-enoate (CID 119097807) is methyl (E)-4,4-dichloropent-2-enoate.
What is the SMILES notation for methyl (E)-4,4-dichloropent-2-enoate?
The canonical SMILES for methyl (E)-4,4-dichloropent-2-enoate is COC(=O)/C=C/C(C)(Cl)Cl.
What is the InChIKey of methyl (E)-4,4-dichloropent-2-enoate?
The InChIKey is CUSXUFSFKVOWET-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H8Cl2O2/c1-6(7,8)4-3-5(9)10-2/h3-4H,1-2H3/b4-3+.
What are the key properties of methyl (E)-4,4-dichloropent-2-enoate?
methyl (E)-4,4-dichloropent-2-enoate has a molecular weight of 183.03 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4,4-dichloropent-2-enoate is sourced from PubChem (CID 119097807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).