4-(diethylamino)-4-oxobut-2-enoic acid

C8H13NO3 — CID 3628249

IUPAC4-(diethylamino)-4-oxobut-2-enoic acid
SMILESCCN(CC)C(=O)C=CC(=O)O
InChIInChI=1S/C8H13NO3/c1-3-9(4-2)7(10)5-6-8(11)12/h5-6H,3-4H2,1-2H3,(H,11,12)
InChIKeyBZVFXWPGZHIDSJ-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.50
Rot. Bonds4

About 4-(diethylamino)-4-oxobut-2-enoic acid

4-(diethylamino)-4-oxobut-2-enoic acid (PubChem CID 3628249) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 4-(diethylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(diethylamino)-4-oxobut-2-enoic acid
PubChem CID3628249
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name4-(diethylamino)-4-oxobut-2-enoic acid
SMILESCCN(CC)C(=O)C=CC(=O)O
InChIInChI=1S/C8H13NO3/c1-3-9(4-2)7(10)5-6-8(11)12/h5-6H,3-4H2,1-2H3,(H,11,12)
InChIKeyBZVFXWPGZHIDSJ-UHFFFAOYSA-N
XLogP0.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.50
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 4-(diethylamino)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(diethylamino)-4-oxobut-2-enoic acid (CID 3628249) is 4-(diethylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(diethylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(diethylamino)-4-oxobut-2-enoic acid is CCN(CC)C(=O)C=CC(=O)O.
What is the InChIKey of 4-(diethylamino)-4-oxobut-2-enoic acid?
The InChIKey is BZVFXWPGZHIDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-3-9(4-2)7(10)5-6-8(11)12/h5-6H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 4-(diethylamino)-4-oxobut-2-enoic acid?
4-(diethylamino)-4-oxobut-2-enoic acid has a molecular weight of 171.20 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 3628249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).