ethyl 2-ethenylbut-2-enoate

C8H12O2 — CID 123198246

IUPACethyl 2-ethenylbut-2-enoate
SMILESC=CC(=CC)C(=O)OCC
InChIInChI=1S/C8H12O2/c1-4-7(5-2)8(9)10-6-3/h4-5H,1,6H2,2-3H3
InChIKeyLABSWZCLTOYXDS-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.68
Rot. Bonds3

About ethyl 2-ethenylbut-2-enoate

ethyl 2-ethenylbut-2-enoate (PubChem CID 123198246) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is ethyl 2-ethenylbut-2-enoate.

Molecular Properties

Compound Nameethyl 2-ethenylbut-2-enoate
PubChem CID123198246
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Nameethyl 2-ethenylbut-2-enoate
SMILESC=CC(=CC)C(=O)OCC
InChIInChI=1S/C8H12O2/c1-4-7(5-2)8(9)10-6-3/h4-5H,1,6H2,2-3H3
InChIKeyLABSWZCLTOYXDS-UHFFFAOYSA-N
XLogP1.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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ethyl prop-2-enoate;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethenylbut-2-enoate?
The IUPAC name of ethyl 2-ethenylbut-2-enoate (CID 123198246) is ethyl 2-ethenylbut-2-enoate.
What is the SMILES notation for ethyl 2-ethenylbut-2-enoate?
The canonical SMILES for ethyl 2-ethenylbut-2-enoate is C=CC(=CC)C(=O)OCC.
What is the InChIKey of ethyl 2-ethenylbut-2-enoate?
The InChIKey is LABSWZCLTOYXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-4-7(5-2)8(9)10-6-3/h4-5H,1,6H2,2-3H3.
What are the key properties of ethyl 2-ethenylbut-2-enoate?
ethyl 2-ethenylbut-2-enoate has a molecular weight of 140.18 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethenylbut-2-enoate is sourced from PubChem (CID 123198246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).