methyl (E)-4-(ethylamino)-2-methyl-4-oxobut-2-enoate

C8H13NO3 — CID 177013425

IUPACmethyl (E)-4-(ethylamino)-2-methyl-4-oxobut-2-enoate
SMILESCCNC(=O)/C=C(\C)C(=O)OC
InChIInChI=1S/C8H13NO3/c1-4-9-7(10)5-6(2)8(11)12-3/h5H,4H2,1-3H3,(H,9,10)/b6-5+
InChIKeyDVUXJIVCLHMNAK-AATRIKPKSA-N
MW171.20 g/mol
LogP0.24
Rot. Bonds3

About methyl (E)-4-(ethylamino)-2-methyl-4-oxobut-2-enoate

methyl (E)-4-(ethylamino)-2-methyl-4-oxobut-2-enoate (PubChem CID 177013425) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is methyl (E)-4-(ethylamino)-2-methyl-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(ethylamino)-2-methyl-4-oxobut-2-enoate
PubChem CID177013425
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namemethyl (E)-4-(ethylamino)-2-methyl-4-oxobut-2-enoate
SMILESCCNC(=O)/C=C(\C)C(=O)OC
InChIInChI=1S/C8H13NO3/c1-4-9-7(10)5-6(2)8(11)12-3/h5H,4H2,1-3H3,(H,9,10)/b6-5+
InChIKeyDVUXJIVCLHMNAK-AATRIKPKSA-N
XLogP0.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N'-ethyl-N,2-dimethylbut-2-enediamide
CID 87791357
1-O-methyl 4-O-propyl 2-methylbut-2-enedioate
CID 175490226
(Z)-3-chloro-N-ethylbut-2-enamide
CID 55286817
4-O-ethyl 1-O-methyl (E)-2-methylbut-2-enedioate
CID 15441035
dimethyl 2-methylbut-2-enedioate
CID 12045
azane;dimethyl (E)-2-methylbut-2-enedioate
CID 139366978
methyl (Z)-4-amino-2-methyl-4-oxobut-2-enoate
CID 88519783
acetic acid;methyl 2-methyl-4-oxopent-2-enoate
CID 174282398
dimethyl (E)-2-(ethylamino)but-2-enedioate
CID 20644419
ethanamine;methyl 2-methylbut-2-enoate
CID 175288046
(E)-N,N'-diethylbut-2-enediamide
CID 22015135
4-O-butyl 1-O-methyl 2-methylbut-2-enedioate
CID 175490219

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(ethylamino)-2-methyl-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-(ethylamino)-2-methyl-4-oxobut-2-enoate (CID 177013425) is methyl (E)-4-(ethylamino)-2-methyl-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-(ethylamino)-2-methyl-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-(ethylamino)-2-methyl-4-oxobut-2-enoate is CCNC(=O)/C=C(\C)C(=O)OC.
What is the InChIKey of methyl (E)-4-(ethylamino)-2-methyl-4-oxobut-2-enoate?
The InChIKey is DVUXJIVCLHMNAK-AATRIKPKSA-N. The full InChI is InChI=1S/C8H13NO3/c1-4-9-7(10)5-6(2)8(11)12-3/h5H,4H2,1-3H3,(H,9,10)/b6-5+.
What are the key properties of methyl (E)-4-(ethylamino)-2-methyl-4-oxobut-2-enoate?
methyl (E)-4-(ethylamino)-2-methyl-4-oxobut-2-enoate has a molecular weight of 171.20 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(ethylamino)-2-methyl-4-oxobut-2-enoate is sourced from PubChem (CID 177013425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).