ethyl prop-2-enoate;hydrochloride

C5H9ClO2 — CID 87359594

IUPACethyl prop-2-enoate;hydrochloride
SMILESC=CC(=O)OCC.Cl
InChIInChI=1S/C5H8O2.ClH/c1-3-5(6)7-4-2;/h3H,1,4H2,2H3;1H
InChIKeyWFXXROCNYTXXEU-UHFFFAOYSA-N
MW136.58 g/mol
LogP1.16
Rot. Bonds2

About ethyl prop-2-enoate;hydrochloride

ethyl prop-2-enoate;hydrochloride (PubChem CID 87359594) has the molecular formula C5H9ClO2 and a molecular weight of 136.58 g/mol. Its IUPAC name is ethyl prop-2-enoate;hydrochloride.

Molecular Properties

Compound Nameethyl prop-2-enoate;hydrochloride
PubChem CID87359594
Molecular FormulaC5H9ClO2
Molecular Weight136.58 g/mol
Exact Mass136.03
IUPAC Nameethyl prop-2-enoate;hydrochloride
SMILESC=CC(=O)OCC.Cl
InChIInChI=1S/C5H8O2.ClH/c1-3-5(6)7-4-2;/h3H,1,4H2,2H3;1H
InChIKeyWFXXROCNYTXXEU-UHFFFAOYSA-N
XLogP1.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.58
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethenamine;ethyl prop-2-enoate
CID 22022699
ethyl prop-2-enoate;sulfane
CID 157093783
ethyl prop-2-enoate;hydroiodide
CID 159738872
ethene;ethyl prop-2-enoate;urea
CID 22098038
chloroethene;ethene;ethyl prop-2-enoate
CID 86733401
ethyl prop-2-enoate;methanesulfonic acid
CID 159762482
acetic acid;ethyl prop-2-enoate;2-methylprop-1-ene
CID 174936944
ethyl prop-2-enoate;ethyl(trimethyl)azanium
CID 175893941
ethyl prop-2-enoate;methylimino(oxo)methane
CID 160786021
butyl prop-2-enoate;bis(ethyl prop-2-enoate)
CID 174617066
2-ethoxyprop-2-enoic acid;ethyl prop-2-enoate
CID 174581308
azane;ethyl prop-2-enoate;sulfooxy hydrogen sulfate
CID 174828535

Frequently Asked Questions

What is the IUPAC name of ethyl prop-2-enoate;hydrochloride?
The IUPAC name of ethyl prop-2-enoate;hydrochloride (CID 87359594) is ethyl prop-2-enoate;hydrochloride.
What is the SMILES notation for ethyl prop-2-enoate;hydrochloride?
The canonical SMILES for ethyl prop-2-enoate;hydrochloride is C=CC(=O)OCC.Cl.
What is the InChIKey of ethyl prop-2-enoate;hydrochloride?
The InChIKey is WFXXROCNYTXXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.ClH/c1-3-5(6)7-4-2;/h3H,1,4H2,2H3;1H.
What are the key properties of ethyl prop-2-enoate;hydrochloride?
ethyl prop-2-enoate;hydrochloride has a molecular weight of 136.58 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl prop-2-enoate;hydrochloride is sourced from PubChem (CID 87359594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).