methyl prop-2-enoate

C4H5O2+ — CID 58052062

IUPACmethyl prop-2-enoate
SMILES[H]/[C+]=C/C(=O)OC
InChIInChI=1S/C4H5O2/c1-3-4(5)6-2/h1,3H,2H3/q+1
InChIKeyLUDRGPAKJIMORQ-UHFFFAOYSA-N
MW85.08 g/mol
LogP0.15
Rot. Bonds1

About methyl prop-2-enoate

methyl prop-2-enoate (PubChem CID 58052062) has the molecular formula C4H5O2+ and a molecular weight of 85.08 g/mol. Its IUPAC name is methyl prop-2-enoate.

Molecular Properties

Compound Namemethyl prop-2-enoate
PubChem CID58052062
Molecular FormulaC4H5O2+
Molecular Weight85.08 g/mol
Exact Mass85.03
IUPAC Namemethyl prop-2-enoate
SMILES[H]/[C+]=C/C(=O)OC
InChIInChI=1S/C4H5O2/c1-3-4(5)6-2/h1,3H,2H3/q+1
InChIKeyLUDRGPAKJIMORQ-UHFFFAOYSA-N
XLogP0.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50085.08
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl prop-2-enoate?
The IUPAC name of methyl prop-2-enoate (CID 58052062) is methyl prop-2-enoate.
What is the SMILES notation for methyl prop-2-enoate?
The canonical SMILES for methyl prop-2-enoate is [H]/[C+]=C/C(=O)OC.
What is the InChIKey of methyl prop-2-enoate?
The InChIKey is LUDRGPAKJIMORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5O2/c1-3-4(5)6-2/h1,3H,2H3/q+1.
What are the key properties of methyl prop-2-enoate?
methyl prop-2-enoate has a molecular weight of 85.08 g/mol, XLogP of 0.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl prop-2-enoate is sourced from PubChem (CID 58052062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).