ethyl 4-(hexylamino)-4-oxobut-2-ynoate

C12H19NO3 — CID 166163591

IUPACethyl 4-(hexylamino)-4-oxobut-2-ynoate
SMILESCCCCCCNC(=O)C#CC(=O)OCC
InChIInChI=1S/C12H19NO3/c1-3-5-6-7-10-13-11(14)8-9-12(15)16-4-2/h3-7,10H2,1-2H3,(H,13,14)
InChIKeyUFPWHLSQGLKELP-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.25
Rot. Bonds6

About ethyl 4-(hexylamino)-4-oxobut-2-ynoate

ethyl 4-(hexylamino)-4-oxobut-2-ynoate (PubChem CID 166163591) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is ethyl 4-(hexylamino)-4-oxobut-2-ynoate.

Molecular Properties

Compound Nameethyl 4-(hexylamino)-4-oxobut-2-ynoate
PubChem CID166163591
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nameethyl 4-(hexylamino)-4-oxobut-2-ynoate
SMILESCCCCCCNC(=O)C#CC(=O)OCC
InChIInChI=1S/C12H19NO3/c1-3-5-6-7-10-13-11(14)8-9-12(15)16-4-2/h3-7,10H2,1-2H3,(H,13,14)
InChIKeyUFPWHLSQGLKELP-UHFFFAOYSA-N
XLogP1.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-heptylprop-2-ynamide
CID 19434641
4-O-[6-[4-[6-[4-[6-[4-[6-[4-[6-(4-ethoxy-4-oxobut-2-ynoyl)oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexyl] 1-O-ethyl but-2-ynedioate
CID 132916282
ethyl N-pentylcarbamate;molecular hydrogen
CID 144707545
1-O-methyl 4-O-nonyl but-2-ynedioate
CID 87458511
ethyl 2-(hexylcarbamoylamino)acetate
CID 60648696
N,N'-diheptyloxamide
CID 3417538
ethyl 3-(octylamino)propanoate
CID 46318537
ethyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate
CID 139670344
methyl N-nonylcarbamate
CID 5102101
ethyl 2-[12-[(2-ethoxy-2-oxoacetyl)amino]dodecylamino]-2-oxoacetate
CID 102308082
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
ethyl 2-(heptylamino)propanoate
CID 61498650

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(hexylamino)-4-oxobut-2-ynoate?
The IUPAC name of ethyl 4-(hexylamino)-4-oxobut-2-ynoate (CID 166163591) is ethyl 4-(hexylamino)-4-oxobut-2-ynoate.
What is the SMILES notation for ethyl 4-(hexylamino)-4-oxobut-2-ynoate?
The canonical SMILES for ethyl 4-(hexylamino)-4-oxobut-2-ynoate is CCCCCCNC(=O)C#CC(=O)OCC.
What is the InChIKey of ethyl 4-(hexylamino)-4-oxobut-2-ynoate?
The InChIKey is UFPWHLSQGLKELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-3-5-6-7-10-13-11(14)8-9-12(15)16-4-2/h3-7,10H2,1-2H3,(H,13,14).
What are the key properties of ethyl 4-(hexylamino)-4-oxobut-2-ynoate?
ethyl 4-(hexylamino)-4-oxobut-2-ynoate has a molecular weight of 225.29 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(hexylamino)-4-oxobut-2-ynoate is sourced from PubChem (CID 166163591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).