methyl (E)-but-2-enoate

C5H8O2 — CID 638132

IUPACmethyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OC
InChIInChI=1S/C5H8O2/c1-3-4-5(6)7-2/h3-4H,1-2H3/b4-3+
InChIKeyMCVVUJPXSBQTRZ-ONEGZZNKSA-N
MW100.12 g/mol
LogP0.74
Rot. Bonds1

About methyl (E)-but-2-enoate

methyl (E)-but-2-enoate (PubChem CID 638132) has the molecular formula C5H8O2 and a molecular weight of 100.12 g/mol. Its IUPAC name is methyl (E)-but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-but-2-enoate
PubChem CID638132
Molecular FormulaC5H8O2
Molecular Weight100.12 g/mol
Exact Mass100.05
IUPAC Namemethyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OC
InChIInChI=1S/C5H8O2/c1-3-4-5(6)7-2/h3-4H,1-2H3/b4-3+
InChIKeyMCVVUJPXSBQTRZ-ONEGZZNKSA-N
XLogP0.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.12
LogP ≤ 50.74
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 methyl (E)-but-2-enoate?
The IUPAC name of methyl (E)-but-2-enoate (CID 638132) is methyl (E)-but-2-enoate.
What is the SMILES notation for methyl (E)-but-2-enoate?
The canonical SMILES for methyl (E)-but-2-enoate is C/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-but-2-enoate?
The InChIKey is MCVVUJPXSBQTRZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C5H8O2/c1-3-4-5(6)7-2/h3-4H,1-2H3/b4-3+.
What are the key properties of methyl (E)-but-2-enoate?
methyl (E)-but-2-enoate has a molecular weight of 100.12 g/mol, XLogP of 0.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-but-2-enoate is sourced from PubChem (CID 638132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).