ethyl 2-methylbuta-2,3-dienoate

C7H10O2 — CID 11062389

IUPACethyl 2-methylbuta-2,3-dienoate
SMILESC=C=C(C)C(=O)OCC
InChIInChI=1S/C7H10O2/c1-4-6(3)7(8)9-5-2/h1,5H2,2-3H3
InChIKeyQFTBEYHBIFWGHJ-UHFFFAOYSA-N
MW126.15 g/mol
LogP1.28
Rot. Bonds2

About ethyl 2-methylbuta-2,3-dienoate

ethyl 2-methylbuta-2,3-dienoate (PubChem CID 11062389) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is ethyl 2-methylbuta-2,3-dienoate.

Molecular Properties

Compound Nameethyl 2-methylbuta-2,3-dienoate
PubChem CID11062389
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Nameethyl 2-methylbuta-2,3-dienoate
SMILESC=C=C(C)C(=O)OCC
InChIInChI=1S/C7H10O2/c1-4-6(3)7(8)9-5-2/h1,5H2,2-3H3
InChIKeyQFTBEYHBIFWGHJ-UHFFFAOYSA-N
XLogP1.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 51.28
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-methylbuta-2,3-dienoate?
The IUPAC name of ethyl 2-methylbuta-2,3-dienoate (CID 11062389) is ethyl 2-methylbuta-2,3-dienoate.
What is the SMILES notation for ethyl 2-methylbuta-2,3-dienoate?
The canonical SMILES for ethyl 2-methylbuta-2,3-dienoate is C=C=C(C)C(=O)OCC.
What is the InChIKey of ethyl 2-methylbuta-2,3-dienoate?
The InChIKey is QFTBEYHBIFWGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2/c1-4-6(3)7(8)9-5-2/h1,5H2,2-3H3.
What are the key properties of ethyl 2-methylbuta-2,3-dienoate?
ethyl 2-methylbuta-2,3-dienoate has a molecular weight of 126.15 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylbuta-2,3-dienoate is sourced from PubChem (CID 11062389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).