ethyl prop-2-enoate;N-methylethanamine

C8H17NO2 — CID 22596686

IUPACethyl prop-2-enoate;N-methylethanamine
SMILESC=CC(=O)OCC.CCNC
InChIInChI=1S/C5H8O2.C3H9N/c1-3-5(6)7-4-2;1-3-4-2/h3H,1,4H2,2H3;4H,3H2,1-2H3
InChIKeyZGFZGHNPYOSUGS-UHFFFAOYSA-N
MW159.23 g/mol
LogP0.96
Rot. Bonds3

About ethyl prop-2-enoate;N-methylethanamine

ethyl prop-2-enoate;N-methylethanamine (PubChem CID 22596686) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is ethyl prop-2-enoate;N-methylethanamine.

Molecular Properties

Compound Nameethyl prop-2-enoate;N-methylethanamine
PubChem CID22596686
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Nameethyl prop-2-enoate;N-methylethanamine
SMILESC=CC(=O)OCC.CCNC
InChIInChI=1S/C5H8O2.C3H9N/c1-3-5(6)7-4-2;1-3-4-2/h3H,1,4H2,2H3;4H,3H2,1-2H3
InChIKeyZGFZGHNPYOSUGS-UHFFFAOYSA-N
XLogP0.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 prop-2-enoate;N-methylethanamine?
The IUPAC name of ethyl prop-2-enoate;N-methylethanamine (CID 22596686) is ethyl prop-2-enoate;N-methylethanamine.
What is the SMILES notation for ethyl prop-2-enoate;N-methylethanamine?
The canonical SMILES for ethyl prop-2-enoate;N-methylethanamine is C=CC(=O)OCC.CCNC.
What is the InChIKey of ethyl prop-2-enoate;N-methylethanamine?
The InChIKey is ZGFZGHNPYOSUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.C3H9N/c1-3-5(6)7-4-2;1-3-4-2/h3H,1,4H2,2H3;4H,3H2,1-2H3.
What are the key properties of ethyl prop-2-enoate;N-methylethanamine?
ethyl prop-2-enoate;N-methylethanamine has a molecular weight of 159.23 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl prop-2-enoate;N-methylethanamine is sourced from PubChem (CID 22596686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).