ethyl (E)-3-(diethylamino)prop-2-enoate

C9H17NO2 — CID 5462840

IUPACethyl (E)-3-(diethylamino)prop-2-enoate
SMILESCCOC(=O)/C=C/N(CC)CC
InChIInChI=1S/C9H17NO2/c1-4-10(5-2)8-7-9(11)12-6-3/h7-8H,4-6H2,1-3H3/b8-7+
InChIKeyANTPVARYELNKNQ-BQYQJAHWSA-N
MW171.24 g/mol
LogP1.40
Rot. Bonds5

About ethyl (E)-3-(diethylamino)prop-2-enoate

ethyl (E)-3-(diethylamino)prop-2-enoate (PubChem CID 5462840) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is ethyl (E)-3-(diethylamino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(diethylamino)prop-2-enoate
PubChem CID5462840
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Nameethyl (E)-3-(diethylamino)prop-2-enoate
SMILESCCOC(=O)/C=C/N(CC)CC
InChIInChI=1S/C9H17NO2/c1-4-10(5-2)8-7-9(11)12-6-3/h7-8H,4-6H2,1-3H3/b8-7+
InChIKeyANTPVARYELNKNQ-BQYQJAHWSA-N
XLogP1.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.40
H-Bond Donors ≤ 50
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 (E)-3-(diethylamino)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(diethylamino)prop-2-enoate (CID 5462840) is ethyl (E)-3-(diethylamino)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(diethylamino)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(diethylamino)prop-2-enoate is CCOC(=O)/C=C/N(CC)CC.
What is the InChIKey of ethyl (E)-3-(diethylamino)prop-2-enoate?
The InChIKey is ANTPVARYELNKNQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-10(5-2)8-7-9(11)12-6-3/h7-8H,4-6H2,1-3H3/b8-7+.
What are the key properties of ethyl (E)-3-(diethylamino)prop-2-enoate?
ethyl (E)-3-(diethylamino)prop-2-enoate has a molecular weight of 171.24 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(diethylamino)prop-2-enoate is sourced from PubChem (CID 5462840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).