(E)-4-[ethyl(methyl)amino]-4-oxobut-2-enoic acid

C7H11NO3 — CID 43263142

IUPAC(E)-4-[ethyl(methyl)amino]-4-oxobut-2-enoic acid
SMILESCCN(C)C(=O)/C=C/C(=O)O
InChIInChI=1S/C7H11NO3/c1-3-8(2)6(9)4-5-7(10)11/h4-5H,3H2,1-2H3,(H,10,11)/b5-4+
InChIKeyFIJXKYSMMFQSCH-SNAWJCMRSA-N
MW157.17 g/mol
LogP0.11
Rot. Bonds3

About (E)-4-[ethyl(methyl)amino]-4-oxobut-2-enoic acid

(E)-4-[ethyl(methyl)amino]-4-oxobut-2-enoic acid (PubChem CID 43263142) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is (E)-4-[ethyl(methyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[ethyl(methyl)amino]-4-oxobut-2-enoic acid
PubChem CID43263142
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name(E)-4-[ethyl(methyl)amino]-4-oxobut-2-enoic acid
SMILESCCN(C)C(=O)/C=C/C(=O)O
InChIInChI=1S/C7H11NO3/c1-3-8(2)6(9)4-5-7(10)11/h4-5H,3H2,1-2H3,(H,10,11)/b5-4+
InChIKeyFIJXKYSMMFQSCH-SNAWJCMRSA-N
XLogP0.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.11
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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Related Compounds

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CID 6020063
(2Z)-4-(Ethylamino)-4-oxo-2-butenoic acid
CID 5380356
Crotonobetaine hydrochloride
CID 6444550
N-n-Propylmaleamic acid
CID 5369197
(2E)-4-(Dimethylamino)-2-butenoic acid hydrochloride
CID 45358758
3-Carboxyprop-2-enyl(trimethyl)azanium chloride
CID 201677
4-(4-Methyl-piperazin-1-yl)-4-oxo-but-2-enoic acid
CID 1678754
(2E)-3-(dimethylcarbamoyl)prop-2-enoic acid
CID 5474873
4-[Ethyl(methyl)amino]but-2-enoic acid hydrochloride
CID 118519847
3-carboxy-N,N,N-trimethylprop-2-en-1-aminium
CID 590
4-(Ethylamino)-4-oxobut-2-enoic acid
CID 98249
(2E)-4-(Dimethylamino)-2-butenoic acid
CID 14805664

Frequently Asked Questions

What is the IUPAC name of (E)-4-[ethyl(methyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[ethyl(methyl)amino]-4-oxobut-2-enoic acid (CID 43263142) is (E)-4-[ethyl(methyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[ethyl(methyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[ethyl(methyl)amino]-4-oxobut-2-enoic acid is CCN(C)C(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[ethyl(methyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is FIJXKYSMMFQSCH-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H11NO3/c1-3-8(2)6(9)4-5-7(10)11/h4-5H,3H2,1-2H3,(H,10,11)/b5-4+.
What are the key properties of (E)-4-[ethyl(methyl)amino]-4-oxobut-2-enoic acid?
(E)-4-[ethyl(methyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 157.17 g/mol, XLogP of 0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[ethyl(methyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 43263142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).