3-(diethylamino)prop-2-enoic acid

C7H13NO2 — CID 54483985

IUPAC3-(diethylamino)prop-2-enoic acid
SMILESCCN(C=CC(=O)O)CC
InChIInChI=1S/C7H13NO2/c1-3-8(4-2)6-5-7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10)
InChIKeyXQZNOWJYFGAUMJ-UHFFFAOYSA-N
MW143.19 g/mol
LogP0.93
Rot. Bonds4

About 3-(diethylamino)prop-2-enoic acid

3-(diethylamino)prop-2-enoic acid (PubChem CID 54483985) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is 3-(diethylamino)prop-2-enoic acid.

Molecular Properties

Compound Name3-(diethylamino)prop-2-enoic acid
PubChem CID54483985
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Name3-(diethylamino)prop-2-enoic acid
SMILESCCN(C=CC(=O)O)CC
InChIInChI=1S/C7H13NO2/c1-3-8(4-2)6-5-7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10)
InChIKeyXQZNOWJYFGAUMJ-UHFFFAOYSA-N
XLogP0.93
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 50.93
H-Bond Donors ≤ 51
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 3-(diethylamino)prop-2-enoic acid?
The IUPAC name of 3-(diethylamino)prop-2-enoic acid (CID 54483985) is 3-(diethylamino)prop-2-enoic acid.
What is the SMILES notation for 3-(diethylamino)prop-2-enoic acid?
The canonical SMILES for 3-(diethylamino)prop-2-enoic acid is CCN(C=CC(=O)O)CC.
What is the InChIKey of 3-(diethylamino)prop-2-enoic acid?
The InChIKey is XQZNOWJYFGAUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2/c1-3-8(4-2)6-5-7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10).
What are the key properties of 3-(diethylamino)prop-2-enoic acid?
3-(diethylamino)prop-2-enoic acid has a molecular weight of 143.19 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)prop-2-enoic acid is sourced from PubChem (CID 54483985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).