4-(ethylamino)-3-methyl-4-oxobut-2-enoic acid

C7H11NO3 — CID 54311073

IUPAC4-(ethylamino)-3-methyl-4-oxobut-2-enoic acid
SMILESCCNC(=O)C(C)=CC(=O)O
InChIInChI=1S/C7H11NO3/c1-3-8-7(11)5(2)4-6(9)10/h4H,3H2,1-2H3,(H,8,11)(H,9,10)
InChIKeySKXODXVLSXTAKY-UHFFFAOYSA-N
MW157.17 g/mol
LogP0.15
Rot. Bonds3

About 4-(ethylamino)-3-methyl-4-oxobut-2-enoic acid

4-(ethylamino)-3-methyl-4-oxobut-2-enoic acid (PubChem CID 54311073) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is 4-(ethylamino)-3-methyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(ethylamino)-3-methyl-4-oxobut-2-enoic acid
PubChem CID54311073
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name4-(ethylamino)-3-methyl-4-oxobut-2-enoic acid
SMILESCCNC(=O)C(C)=CC(=O)O
InChIInChI=1S/C7H11NO3/c1-3-8-7(11)5(2)4-6(9)10/h4H,3H2,1-2H3,(H,8,11)(H,9,10)
InChIKeySKXODXVLSXTAKY-UHFFFAOYSA-N
XLogP0.15
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 6441567
CID 6441567
CID 6020063
CID 6020063
CID 5380356
CID 5380356
CID 5875432
CID 5875432
CID 5355546
CID 5355546
CID 5929841
CID 5929841
CID 1551409
CID 1551409
CID 5369197
CID 5369197
CID 5356376
CID 5356376
CID 169720
CID 169720
CID 5355547
CID 5355547
CID 98249
CID 98249

Frequently Asked Questions

What is the IUPAC name of 4-(ethylamino)-3-methyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-(ethylamino)-3-methyl-4-oxobut-2-enoic acid (CID 54311073) is 4-(ethylamino)-3-methyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(ethylamino)-3-methyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(ethylamino)-3-methyl-4-oxobut-2-enoic acid is CCNC(=O)C(C)=CC(=O)O.
What is the InChIKey of 4-(ethylamino)-3-methyl-4-oxobut-2-enoic acid?
The InChIKey is SKXODXVLSXTAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3/c1-3-8-7(11)5(2)4-6(9)10/h4H,3H2,1-2H3,(H,8,11)(H,9,10).
What are the key properties of 4-(ethylamino)-3-methyl-4-oxobut-2-enoic acid?
4-(ethylamino)-3-methyl-4-oxobut-2-enoic acid has a molecular weight of 157.17 g/mol, XLogP of 0.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)-3-methyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 54311073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).