(E)-5-chloro-2-oxopent-3-enoate

C5H4ClO3- — CID 126961084

IUPAC(E)-5-chloro-2-oxopent-3-enoate
SMILESO=C([O-])C(=O)/C=C/CCl
InChIInChI=1S/C5H5ClO3/c6-3-1-2-4(7)5(8)9/h1-2H,3H2,(H,8,9)/p-1/b2-1+
InChIKeySPEALOOYOUHCOT-OWOJBTEDSA-M
MW147.54 g/mol
LogP-0.90
Rot. Bonds3

About (E)-5-chloro-2-oxopent-3-enoate

(E)-5-chloro-2-oxopent-3-enoate (PubChem CID 126961084) has the molecular formula C5H4ClO3- and a molecular weight of 147.54 g/mol. Its IUPAC name is (E)-5-chloro-2-oxopent-3-enoate.

Molecular Properties

Compound Name(E)-5-chloro-2-oxopent-3-enoate
PubChem CID126961084
Molecular FormulaC5H4ClO3-
Molecular Weight147.54 g/mol
Exact Mass146.99
IUPAC Name(E)-5-chloro-2-oxopent-3-enoate
SMILESO=C([O-])C(=O)/C=C/CCl
InChIInChI=1S/C5H5ClO3/c6-3-1-2-4(7)5(8)9/h1-2H,3H2,(H,8,9)/p-1/b2-1+
InChIKeySPEALOOYOUHCOT-OWOJBTEDSA-M
XLogP-0.90
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.54
LogP ≤ 5-0.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-5-chloro-2-oxopent-3-enoate?
The IUPAC name of (E)-5-chloro-2-oxopent-3-enoate (CID 126961084) is (E)-5-chloro-2-oxopent-3-enoate.
What is the SMILES notation for (E)-5-chloro-2-oxopent-3-enoate?
The canonical SMILES for (E)-5-chloro-2-oxopent-3-enoate is O=C([O-])C(=O)/C=C/CCl.
What is the InChIKey of (E)-5-chloro-2-oxopent-3-enoate?
The InChIKey is SPEALOOYOUHCOT-OWOJBTEDSA-M. The full InChI is InChI=1S/C5H5ClO3/c6-3-1-2-4(7)5(8)9/h1-2H,3H2,(H,8,9)/p-1/b2-1+.
What are the key properties of (E)-5-chloro-2-oxopent-3-enoate?
(E)-5-chloro-2-oxopent-3-enoate has a molecular weight of 147.54 g/mol, XLogP of -0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-chloro-2-oxopent-3-enoate is sourced from PubChem (CID 126961084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).