ethyl (3S)-3-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]dodecanoate

C20H37NO4 — CID 11337204

IUPACethyl (3S)-3-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]dodecanoate
SMILESCCCCCCCCC[C@@H](CC(=O)OCC)N/C(C)=C/C(=O)OCC
InChIInChI=1S/C20H37NO4/c1-5-8-9-10-11-12-13-14-18(16-20(23)25-7-3)21-17(4)15-19(22)24-6-2/h15,18,21H,5-14,16H2,1-4H3/b17-15+/t18-/m0/s1
InChIKeyDEIZWYSTUKFXLY-ODECOBMASA-N
MW355.52 g/mol
LogP4.51
Rot. Bonds15

About ethyl (3S)-3-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]dodecanoate

ethyl (3S)-3-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]dodecanoate (PubChem CID 11337204) has the molecular formula C20H37NO4 and a molecular weight of 355.52 g/mol. Its IUPAC name is ethyl (3S)-3-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]dodecanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]dodecanoate
PubChem CID11337204
Molecular FormulaC20H37NO4
Molecular Weight355.52 g/mol
Exact Mass355.27
IUPAC Nameethyl (3S)-3-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]dodecanoate
SMILESCCCCCCCCC[C@@H](CC(=O)OCC)N/C(C)=C/C(=O)OCC
InChIInChI=1S/C20H37NO4/c1-5-8-9-10-11-12-13-14-18(16-20(23)25-7-3)21-17(4)15-19(22)24-6-2/h15,18,21H,5-14,16H2,1-4H3/b17-15+/t18-/m0/s1
InChIKeyDEIZWYSTUKFXLY-ODECOBMASA-N
XLogP4.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.52
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 65233712
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CID 131636821
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CID 2195186
ethyl (Z)-3-methylundec-2-enoate
CID 89095878
ethyl 3-sulfanyldecanoate
CID 54128261
ethyl 3-decyltridec-2-enoate
CID 170650468
tetracosan-7-ylcarbamic acid
CID 174971308
ethyl (2S)-2-hydroxytetracosanoate
CID 98049873
diethyl 2-(hexadecanoylamino)butanedioate
CID 22610319
2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-methylbutanoic acid
CID 20522608
ethyl (3R)-3-[(4-methylphenyl)sulfonylamino]decanoate
CID 11372115

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]dodecanoate?
The IUPAC name of ethyl (3S)-3-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]dodecanoate (CID 11337204) is ethyl (3S)-3-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]dodecanoate.
What is the SMILES notation for ethyl (3S)-3-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]dodecanoate?
The canonical SMILES for ethyl (3S)-3-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]dodecanoate is CCCCCCCCC[C@@H](CC(=O)OCC)N/C(C)=C/C(=O)OCC.
What is the InChIKey of ethyl (3S)-3-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]dodecanoate?
The InChIKey is DEIZWYSTUKFXLY-ODECOBMASA-N. The full InChI is InChI=1S/C20H37NO4/c1-5-8-9-10-11-12-13-14-18(16-20(23)25-7-3)21-17(4)15-19(22)24-6-2/h15,18,21H,5-14,16H2,1-4H3/b17-15+/t18-/m0/s1.
What are the key properties of ethyl (3S)-3-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]dodecanoate?
ethyl (3S)-3-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]dodecanoate has a molecular weight of 355.52 g/mol, XLogP of 4.51, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]dodecanoate is sourced from PubChem (CID 11337204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).