methyl (E)-4-chloro-3-methoxybut-2-enoate

C6H9ClO3 — CID 6364655

IUPACmethyl (E)-4-chloro-3-methoxybut-2-enoate
SMILESCOC(=O)/C=C(\CCl)OC
InChIInChI=1S/C6H9ClO3/c1-9-5(4-7)3-6(8)10-2/h3H,4H2,1-2H3/b5-3+
InChIKeyJNYMRXDQVPIONI-HWKANZROSA-N
MW164.59 g/mol
LogP0.93
Rot. Bonds3

About methyl (E)-4-chloro-3-methoxybut-2-enoate

methyl (E)-4-chloro-3-methoxybut-2-enoate (PubChem CID 6364655) has the molecular formula C6H9ClO3 and a molecular weight of 164.59 g/mol. Its IUPAC name is methyl (E)-4-chloro-3-methoxybut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-chloro-3-methoxybut-2-enoate
PubChem CID6364655
Molecular FormulaC6H9ClO3
Molecular Weight164.59 g/mol
Exact Mass164.02
IUPAC Namemethyl (E)-4-chloro-3-methoxybut-2-enoate
SMILESCOC(=O)/C=C(\CCl)OC
InChIInChI=1S/C6H9ClO3/c1-9-5(4-7)3-6(8)10-2/h3H,4H2,1-2H3/b5-3+
InChIKeyJNYMRXDQVPIONI-HWKANZROSA-N
XLogP0.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.59
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (E)-4-chloro-3-methoxybut-2-enoate?
The IUPAC name of methyl (E)-4-chloro-3-methoxybut-2-enoate (CID 6364655) is methyl (E)-4-chloro-3-methoxybut-2-enoate.
What is the SMILES notation for methyl (E)-4-chloro-3-methoxybut-2-enoate?
The canonical SMILES for methyl (E)-4-chloro-3-methoxybut-2-enoate is COC(=O)/C=C(\CCl)OC.
What is the InChIKey of methyl (E)-4-chloro-3-methoxybut-2-enoate?
The InChIKey is JNYMRXDQVPIONI-HWKANZROSA-N. The full InChI is InChI=1S/C6H9ClO3/c1-9-5(4-7)3-6(8)10-2/h3H,4H2,1-2H3/b5-3+.
What are the key properties of methyl (E)-4-chloro-3-methoxybut-2-enoate?
methyl (E)-4-chloro-3-methoxybut-2-enoate has a molecular weight of 164.59 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-chloro-3-methoxybut-2-enoate is sourced from PubChem (CID 6364655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).