ethyl 4-chlorobut-2-enoate

C6H9ClO2 — CID 71354151

IUPACethyl 4-chlorobut-2-enoate
SMILESCCOC(=O)C=CCCl
InChIInChI=1S/C6H9ClO2/c1-2-9-6(8)4-3-5-7/h3-4H,2,5H2,1H3
InChIKeyJJZUTSOGYBJOOF-UHFFFAOYSA-N
MW148.59 g/mol
LogP1.34
Rot. Bonds3

About ethyl 4-chlorobut-2-enoate

ethyl 4-chlorobut-2-enoate (PubChem CID 71354151) has the molecular formula C6H9ClO2 and a molecular weight of 148.59 g/mol. Its IUPAC name is ethyl 4-chlorobut-2-enoate.

Molecular Properties

Compound Nameethyl 4-chlorobut-2-enoate
PubChem CID71354151
Molecular FormulaC6H9ClO2
Molecular Weight148.59 g/mol
Exact Mass148.03
IUPAC Nameethyl 4-chlorobut-2-enoate
SMILESCCOC(=O)C=CCCl
InChIInChI=1S/C6H9ClO2/c1-2-9-6(8)4-3-5-7/h3-4H,2,5H2,1H3
InChIKeyJJZUTSOGYBJOOF-UHFFFAOYSA-N
XLogP1.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.59
LogP ≤ 51.34
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

ethyl (Z)-pent-2-enoate
CID 11332473
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
CID 88935582
CID 88935582
ethyl 6-methylhepta-2,5-dienoate
CID 71346982
ethyl (E)-5-hydroxypent-2-enoate
CID 13062577
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
calcium (E)-4-ethoxy-4-oxobut-2-enoate
CID 22568505
2-bromopropane;diethyl but-2-enedioate
CID 158645585
cadmium;(Z)-4-ethoxy-4-oxobut-2-enoate
CID 175407856
ethyl (E)-5-iodopent-2-enoate
CID 88671590
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chlorobut-2-enoate?
The IUPAC name of ethyl 4-chlorobut-2-enoate (CID 71354151) is ethyl 4-chlorobut-2-enoate.
What is the SMILES notation for ethyl 4-chlorobut-2-enoate?
The canonical SMILES for ethyl 4-chlorobut-2-enoate is CCOC(=O)C=CCCl.
What is the InChIKey of ethyl 4-chlorobut-2-enoate?
The InChIKey is JJZUTSOGYBJOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO2/c1-2-9-6(8)4-3-5-7/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 4-chlorobut-2-enoate?
ethyl 4-chlorobut-2-enoate has a molecular weight of 148.59 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chlorobut-2-enoate is sourced from PubChem (CID 71354151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).