ethyl (E)-2-ethynylbut-2-enoate

C8H10O2 — CID 5365511

IUPACethyl (E)-2-ethynylbut-2-enoate
SMILESC#C/C(=C\C)C(=O)OCC
InChIInChI=1S/C8H10O2/c1-4-7(5-2)8(9)10-6-3/h1,5H,6H2,2-3H3/b7-5+
InChIKeyXZFMCJWDMQOINL-FNORWQNLSA-N
MW138.17 g/mol
LogP1.13
Rot. Bonds2

About ethyl (E)-2-ethynylbut-2-enoate

ethyl (E)-2-ethynylbut-2-enoate (PubChem CID 5365511) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is ethyl (E)-2-ethynylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-ethynylbut-2-enoate
PubChem CID5365511
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Nameethyl (E)-2-ethynylbut-2-enoate
SMILESC#C/C(=C\C)C(=O)OCC
InChIInChI=1S/C8H10O2/c1-4-7(5-2)8(9)10-6-3/h1,5H,6H2,2-3H3/b7-5+
InChIKeyXZFMCJWDMQOINL-FNORWQNLSA-N
XLogP1.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

acetylene;diethyl 2-ethylidenepropanedioate
CID 90822746
diethyl 2-but-3-yn-2-ylidenepropanedioate
CID 59650926
ethyl prop-2-ynoate
CID 12182
CID 159370772
CID 159370772
ethyl (E)-2-cyano-3-diethoxyphosphorylprop-2-enoate
CID 5383980
ethyl (E)-2-fluorobut-2-enoate
CID 15594785
ethyl 2-(ethoxycarbonylamino)but-2-enoate
CID 174562538
diethyl 2-ethylidene-3-oxobutanedioate
CID 123295779
ethyl 2-methoxybut-2-enoate
CID 141457807
diethyl 2-cyano-4-methylidenepent-2-enedioate
CID 123187028
ethyl (2E,4E)-2-methylhepta-2,4-dien-6-ynoate
CID 11816044
ethyl 2-oxo(213C)propanoate
CID 71309469

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-ethynylbut-2-enoate?
The IUPAC name of ethyl (E)-2-ethynylbut-2-enoate (CID 5365511) is ethyl (E)-2-ethynylbut-2-enoate.
What is the SMILES notation for ethyl (E)-2-ethynylbut-2-enoate?
The canonical SMILES for ethyl (E)-2-ethynylbut-2-enoate is C#C/C(=C\C)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-ethynylbut-2-enoate?
The InChIKey is XZFMCJWDMQOINL-FNORWQNLSA-N. The full InChI is InChI=1S/C8H10O2/c1-4-7(5-2)8(9)10-6-3/h1,5H,6H2,2-3H3/b7-5+.
What are the key properties of ethyl (E)-2-ethynylbut-2-enoate?
ethyl (E)-2-ethynylbut-2-enoate has a molecular weight of 138.17 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-ethynylbut-2-enoate is sourced from PubChem (CID 5365511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).