ethenyl 3-chloropropanoate

C5H7ClO2 — CID 13050129

IUPACethenyl 3-chloropropanoate
SMILESC=COC(=O)CCCl
InChIInChI=1S/C5H7ClO2/c1-2-8-5(7)3-4-6/h2H,1,3-4H2
InChIKeyYVELKSUQPQWUEW-UHFFFAOYSA-N
MW134.56 g/mol
LogP1.30
Rot. Bonds3

About ethenyl 3-chloropropanoate

ethenyl 3-chloropropanoate (PubChem CID 13050129) has the molecular formula C5H7ClO2 and a molecular weight of 134.56 g/mol. Its IUPAC name is ethenyl 3-chloropropanoate.

Molecular Properties

Compound Nameethenyl 3-chloropropanoate
PubChem CID13050129
Molecular FormulaC5H7ClO2
Molecular Weight134.56 g/mol
Exact Mass134.01
IUPAC Nameethenyl 3-chloropropanoate
SMILESC=COC(=O)CCCl
InChIInChI=1S/C5H7ClO2/c1-2-8-5(7)3-4-6/h2H,1,3-4H2
InChIKeyYVELKSUQPQWUEW-UHFFFAOYSA-N
XLogP1.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

bis(ethenyl) hexanedioate
CID 19997
ethanol;ethenyl butanoate
CID 87410894
30-ethenoxy-30-oxotriacontanoic acid
CID 139682683
11-ethenoxy-11-oxoundecanoic acid
CID 139682785
45-ethenoxy-45-oxopentatetracontanoic acid
CID 139682706
ethenyl (E)-hex-4-enoate
CID 87134137
acetic acid;bis(ethenyl) dodecanedioate
CID 174577990
ethenyl 16-hydroxyhexadecanoate
CID 88593683
ethenyl 6-hydroxyhexanoate
CID 88593109
ethenyl 3-(ethenoxycarbonylamino)propanoate
CID 87997576
10-O-ethenyl 1-O-prop-2-enyl decanedioate
CID 87433585
ethenyl butanoate;prop-2-enal
CID 174800304

Frequently Asked Questions

What is the IUPAC name of ethenyl 3-chloropropanoate?
The IUPAC name of ethenyl 3-chloropropanoate (CID 13050129) is ethenyl 3-chloropropanoate.
What is the SMILES notation for ethenyl 3-chloropropanoate?
The canonical SMILES for ethenyl 3-chloropropanoate is C=COC(=O)CCCl.
What is the InChIKey of ethenyl 3-chloropropanoate?
The InChIKey is YVELKSUQPQWUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClO2/c1-2-8-5(7)3-4-6/h2H,1,3-4H2.
What are the key properties of ethenyl 3-chloropropanoate?
ethenyl 3-chloropropanoate has a molecular weight of 134.56 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 3-chloropropanoate is sourced from PubChem (CID 13050129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).