ethyl 2-chloro-2-methylbut-3-enoate

C7H11ClO2 — CID 10931763

IUPACethyl 2-chloro-2-methylbut-3-enoate
SMILESC=CC(C)(Cl)C(=O)OCC
InChIInChI=1S/C7H11ClO2/c1-4-7(3,8)6(9)10-5-2/h4H,1,5H2,2-3H3
InChIKeyHQMBHVPWSSODKA-UHFFFAOYSA-N
MW162.62 g/mol
LogP1.73
Rot. Bonds3

About ethyl 2-chloro-2-methylbut-3-enoate

ethyl 2-chloro-2-methylbut-3-enoate (PubChem CID 10931763) has the molecular formula C7H11ClO2 and a molecular weight of 162.62 g/mol. Its IUPAC name is ethyl 2-chloro-2-methylbut-3-enoate.

Molecular Properties

Compound Nameethyl 2-chloro-2-methylbut-3-enoate
PubChem CID10931763
Molecular FormulaC7H11ClO2
Molecular Weight162.62 g/mol
Exact Mass162.04
IUPAC Nameethyl 2-chloro-2-methylbut-3-enoate
SMILESC=CC(C)(Cl)C(=O)OCC
InChIInChI=1S/C7H11ClO2/c1-4-7(3,8)6(9)10-5-2/h4H,1,5H2,2-3H3
InChIKeyHQMBHVPWSSODKA-UHFFFAOYSA-N
XLogP1.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.62
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-2-methylbut-3-enoate?
The IUPAC name of ethyl 2-chloro-2-methylbut-3-enoate (CID 10931763) is ethyl 2-chloro-2-methylbut-3-enoate.
What is the SMILES notation for ethyl 2-chloro-2-methylbut-3-enoate?
The canonical SMILES for ethyl 2-chloro-2-methylbut-3-enoate is C=CC(C)(Cl)C(=O)OCC.
What is the InChIKey of ethyl 2-chloro-2-methylbut-3-enoate?
The InChIKey is HQMBHVPWSSODKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO2/c1-4-7(3,8)6(9)10-5-2/h4H,1,5H2,2-3H3.
What are the key properties of ethyl 2-chloro-2-methylbut-3-enoate?
ethyl 2-chloro-2-methylbut-3-enoate has a molecular weight of 162.62 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-2-methylbut-3-enoate is sourced from PubChem (CID 10931763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).