2-ethylhexyl 4-amino-4-oxobut-2-enoate

C12H21NO3 — CID 54105365

IUPAC2-ethylhexyl 4-amino-4-oxobut-2-enoate
SMILESCCCCC(CC)COC(=O)C=CC(N)=O
InChIInChI=1S/C12H21NO3/c1-3-5-6-10(4-2)9-16-12(15)8-7-11(13)14/h7-8,10H,3-6,9H2,1-2H3,(H2,13,14)
InChIKeyNDJJBLKIDNESHM-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.79
Rot. Bonds8

About 2-ethylhexyl 4-amino-4-oxobut-2-enoate

2-ethylhexyl 4-amino-4-oxobut-2-enoate (PubChem CID 54105365) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 2-ethylhexyl 4-amino-4-oxobut-2-enoate.

Molecular Properties

Compound Name2-ethylhexyl 4-amino-4-oxobut-2-enoate
PubChem CID54105365
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name2-ethylhexyl 4-amino-4-oxobut-2-enoate
SMILESCCCCC(CC)COC(=O)C=CC(N)=O
InChIInChI=1S/C12H21NO3/c1-3-5-6-10(4-2)9-16-12(15)8-7-11(13)14/h7-8,10H,3-6,9H2,1-2H3,(H2,13,14)
InChIKeyNDJJBLKIDNESHM-UHFFFAOYSA-N
XLogP1.79
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.79
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

1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
2-ethylhexyl 3-sulfanylprop-2-enoate
CID 175439862
(Z)-4-[(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-4-oxobut-2-enoic acid
CID 174444791
bis(2-ethylpentyl) (Z)-but-2-enedioate
CID 171777570
bis(2-ethylhexyl) but-2-enedioate;dioctyltin
CID 158942844
2-ethylhexyl octadec-2-enoate
CID 91463457
[(2S)-2-ethylhexyl] prop-2-enoate
CID 6994086
bis(2-ethylhexyl) but-2-enedioate;ethenyl acetate
CID 158164701
bis(2-hexyldecyl) (E)-but-2-enedioate
CID 6366024
1-O-[(E)-dodec-2-enyl] 4-O-(2-ethylhexyl) (E)-but-2-enedioate
CID 91701294
bis(2-propylheptyl) (Z)-but-2-enedioate
CID 87108020
[(2S)-2-ethylhexyl] 3-phenylprop-2-enoate
CID 162860672

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 4-amino-4-oxobut-2-enoate?
The IUPAC name of 2-ethylhexyl 4-amino-4-oxobut-2-enoate (CID 54105365) is 2-ethylhexyl 4-amino-4-oxobut-2-enoate.
What is the SMILES notation for 2-ethylhexyl 4-amino-4-oxobut-2-enoate?
The canonical SMILES for 2-ethylhexyl 4-amino-4-oxobut-2-enoate is CCCCC(CC)COC(=O)C=CC(N)=O.
What is the InChIKey of 2-ethylhexyl 4-amino-4-oxobut-2-enoate?
The InChIKey is NDJJBLKIDNESHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-3-5-6-10(4-2)9-16-12(15)8-7-11(13)14/h7-8,10H,3-6,9H2,1-2H3,(H2,13,14).
What are the key properties of 2-ethylhexyl 4-amino-4-oxobut-2-enoate?
2-ethylhexyl 4-amino-4-oxobut-2-enoate has a molecular weight of 227.30 g/mol, XLogP of 1.79, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 4-amino-4-oxobut-2-enoate is sourced from PubChem (CID 54105365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).