ethyl prop-2-enoate

C5H7O2- — CID 170661177

IUPACethyl prop-2-enoate
SMILES[H]/[C-]=C/C(=O)OCC
InChIInChI=1S/C5H7O2/c1-3-5(6)7-4-2/h1,3H,4H2,2H3/q-1
InChIKeyVZCOMCCTIQDXRO-UHFFFAOYSA-N
MW99.11 g/mol
LogP0.54
Rot. Bonds2

About ethyl prop-2-enoate

ethyl prop-2-enoate (PubChem CID 170661177) has the molecular formula C5H7O2- and a molecular weight of 99.11 g/mol. Its IUPAC name is ethyl prop-2-enoate.

Molecular Properties

Compound Nameethyl prop-2-enoate
PubChem CID170661177
Molecular FormulaC5H7O2-
Molecular Weight99.11 g/mol
Exact Mass99.05
IUPAC Nameethyl prop-2-enoate
SMILES[H]/[C-]=C/C(=O)OCC
InChIInChI=1S/C5H7O2/c1-3-5(6)7-4-2/h1,3H,4H2,2H3/q-1
InChIKeyVZCOMCCTIQDXRO-UHFFFAOYSA-N
XLogP0.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.11
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
(2-ethoxy-2-oxoethylidene)rhodium
CID 135017037
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
aminomethylidenetungsten;1-ethoxyprop-2-enylidenetungsten
CID 59737785
ethenamine;ethyl prop-2-enoate
CID 22022699
ethyl prop-2-enoate;sulfane
CID 157093783
ethyl 2-oxoacetate;palladium;hydrate
CID 174594654
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
ethyl 2-sulfonylacetate
CID 54560673
ethanol;ethyl 2-oxoacetate
CID 160797373
ethyl prop-2-enoate;hydrochloride
CID 87359594

Frequently Asked Questions

What is the IUPAC name of ethyl prop-2-enoate?
The IUPAC name of ethyl prop-2-enoate (CID 170661177) is ethyl prop-2-enoate.
What is the SMILES notation for ethyl prop-2-enoate?
The canonical SMILES for ethyl prop-2-enoate is [H]/[C-]=C/C(=O)OCC.
What is the InChIKey of ethyl prop-2-enoate?
The InChIKey is VZCOMCCTIQDXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7O2/c1-3-5(6)7-4-2/h1,3H,4H2,2H3/q-1.
What are the key properties of ethyl prop-2-enoate?
ethyl prop-2-enoate has a molecular weight of 99.11 g/mol, XLogP of 0.54, 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 is sourced from PubChem (CID 170661177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).