methyl (E)-3-chloro-2-methylprop-2-enoate

C5H7ClO2 — CID 12586999

IUPACmethyl (E)-3-chloro-2-methylprop-2-enoate
SMILESCOC(=O)/C(C)=C/Cl
InChIInChI=1S/C5H7ClO2/c1-4(3-6)5(7)8-2/h3H,1-2H3/b4-3+
InChIKeyMJFYKGUKOYPESV-ONEGZZNKSA-N
MW134.56 g/mol
LogP1.30
Rot. Bonds1

About methyl (E)-3-chloro-2-methylprop-2-enoate

methyl (E)-3-chloro-2-methylprop-2-enoate (PubChem CID 12586999) has the molecular formula C5H7ClO2 and a molecular weight of 134.56 g/mol. Its IUPAC name is methyl (E)-3-chloro-2-methylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-chloro-2-methylprop-2-enoate
PubChem CID12586999
Molecular FormulaC5H7ClO2
Molecular Weight134.56 g/mol
Exact Mass134.01
IUPAC Namemethyl (E)-3-chloro-2-methylprop-2-enoate
SMILESCOC(=O)/C(C)=C/Cl
InChIInChI=1S/C5H7ClO2/c1-4(3-6)5(7)8-2/h3H,1-2H3/b4-3+
InChIKeyMJFYKGUKOYPESV-ONEGZZNKSA-N
XLogP1.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.56
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (E)-3-chloro-2-methylprop-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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-chloro-2-methylprop-2-enoate?
The IUPAC name of methyl (E)-3-chloro-2-methylprop-2-enoate (CID 12586999) is methyl (E)-3-chloro-2-methylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-chloro-2-methylprop-2-enoate?
The canonical SMILES for methyl (E)-3-chloro-2-methylprop-2-enoate is COC(=O)/C(C)=C/Cl.
What is the InChIKey of methyl (E)-3-chloro-2-methylprop-2-enoate?
The InChIKey is MJFYKGUKOYPESV-ONEGZZNKSA-N. The full InChI is InChI=1S/C5H7ClO2/c1-4(3-6)5(7)8-2/h3H,1-2H3/b4-3+.
What are the key properties of methyl (E)-3-chloro-2-methylprop-2-enoate?
methyl (E)-3-chloro-2-methylprop-2-enoate has a molecular weight of 134.56 g/mol, XLogP of 1.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-chloro-2-methylprop-2-enoate is sourced from PubChem (CID 12586999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).