ethyl 2-ethylbuta-2,3-dienoate

C8H12O2 — CID 12869309

IUPACethyl 2-ethylbuta-2,3-dienoate
SMILESC=C=C(CC)C(=O)OCC
InChIInChI=1S/C8H12O2/c1-4-7(5-2)8(9)10-6-3/h1,5-6H2,2-3H3
InChIKeyFETLSAXXOLUIPP-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.67
Rot. Bonds3

About ethyl 2-ethylbuta-2,3-dienoate

ethyl 2-ethylbuta-2,3-dienoate (PubChem CID 12869309) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is ethyl 2-ethylbuta-2,3-dienoate.

Molecular Properties

Compound Nameethyl 2-ethylbuta-2,3-dienoate
PubChem CID12869309
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Nameethyl 2-ethylbuta-2,3-dienoate
SMILESC=C=C(CC)C(=O)OCC
InChIInChI=1S/C8H12O2/c1-4-7(5-2)8(9)10-6-3/h1,5-6H2,2-3H3
InChIKeyFETLSAXXOLUIPP-UHFFFAOYSA-N
XLogP1.67
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 ≤ 51.67
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethylbuta-2,3-dienoate?
The IUPAC name of ethyl 2-ethylbuta-2,3-dienoate (CID 12869309) is ethyl 2-ethylbuta-2,3-dienoate.
What is the SMILES notation for ethyl 2-ethylbuta-2,3-dienoate?
The canonical SMILES for ethyl 2-ethylbuta-2,3-dienoate is C=C=C(CC)C(=O)OCC.
What is the InChIKey of ethyl 2-ethylbuta-2,3-dienoate?
The InChIKey is FETLSAXXOLUIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-4-7(5-2)8(9)10-6-3/h1,5-6H2,2-3H3.
What are the key properties of ethyl 2-ethylbuta-2,3-dienoate?
ethyl 2-ethylbuta-2,3-dienoate has a molecular weight of 140.18 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethylbuta-2,3-dienoate is sourced from PubChem (CID 12869309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).