methyl prop-2-enoate

C8H12O4 — CID 87302297

IUPACmethyl prop-2-enoate
SMILESC=CC(=O)OC.C=CC(=O)OC
InChIInChI=1S/2C4H6O2/c2*1-3-4(5)6-2/h2*3H,1H2,2H3
InChIKeyKPMFJARPXKCVHQ-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.69
Rot. Bonds2

About methyl prop-2-enoate

methyl prop-2-enoate (PubChem CID 87302297) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is methyl prop-2-enoate.

Molecular Properties

Compound Namemethyl prop-2-enoate
PubChem CID87302297
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namemethyl prop-2-enoate
SMILESC=CC(=O)OC.C=CC(=O)OC
InChIInChI=1S/2C4H6O2/c2*1-3-4(5)6-2/h2*3H,1H2,2H3
InChIKeyKPMFJARPXKCVHQ-UHFFFAOYSA-N
XLogP0.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 prop-2-enoate?
The IUPAC name of methyl prop-2-enoate (CID 87302297) is methyl prop-2-enoate.
What is the SMILES notation for methyl prop-2-enoate?
The canonical SMILES for methyl prop-2-enoate is C=CC(=O)OC.C=CC(=O)OC.
What is the InChIKey of methyl prop-2-enoate?
The InChIKey is KPMFJARPXKCVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H6O2/c2*1-3-4(5)6-2/h2*3H,1H2,2H3.
What are the key properties of methyl prop-2-enoate?
methyl prop-2-enoate has a molecular weight of 172.18 g/mol, XLogP of 0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl prop-2-enoate is sourced from PubChem (CID 87302297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).