methyl (Z)-2-ethyl-4-(hex-1-yn-3-ylamino)but-2-enoate

C13H21NO2 — CID 106231927

IUPACmethyl (Z)-2-ethyl-4-(hex-1-yn-3-ylamino)but-2-enoate
SMILESC#CC(CCC)NC/C=C(/CC)C(=O)OC
InChIInChI=1S/C13H21NO2/c1-5-8-12(7-3)14-10-9-11(6-2)13(15)16-4/h3,9,12,14H,5-6,8,10H2,1-2,4H3/b11-9-
InChIKeyVDHVLJNKKRABIX-LUAWRHEFSA-N
MW223.32 g/mol
LogP1.89
Rot. Bonds7

About methyl (Z)-2-ethyl-4-(hex-1-yn-3-ylamino)but-2-enoate

methyl (Z)-2-ethyl-4-(hex-1-yn-3-ylamino)but-2-enoate (PubChem CID 106231927) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is methyl (Z)-2-ethyl-4-(hex-1-yn-3-ylamino)but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-ethyl-4-(hex-1-yn-3-ylamino)but-2-enoate
PubChem CID106231927
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Namemethyl (Z)-2-ethyl-4-(hex-1-yn-3-ylamino)but-2-enoate
SMILESC#CC(CCC)NC/C=C(/CC)C(=O)OC
InChIInChI=1S/C13H21NO2/c1-5-8-12(7-3)14-10-9-11(6-2)13(15)16-4/h3,9,12,14H,5-6,8,10H2,1-2,4H3/b11-9-
InChIKeyVDHVLJNKKRABIX-LUAWRHEFSA-N
XLogP1.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-2-ethyl-4-(pent-1-yn-3-ylamino)but-2-enoate
CID 106231869
methyl 4-(1,3-dihydroxypropan-2-ylamino)-2-ethylbut-2-enoate
CID 103237021
methyl 2-ethyl-4-(1-hydroxypropan-2-ylamino)but-2-enoate
CID 103238289
methyl (Z)-2-ethyl-4-(2-methylpentan-3-ylamino)but-2-enoate
CID 103244160
methyl 2-ethyl-4-(4-methylsulfanylbutan-2-ylamino)but-2-enoate
CID 103265850
methyl 2-ethyl-4-(4-methylsulfinylbutan-2-ylamino)but-2-enoate
CID 103267831
N-prop-2-enylhex-1-yn-3-amine
CID 106229885
methyl 2-ethyl-4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]but-2-enoate
CID 103245755
methyl 4-(tert-butylamino)-2-ethylbut-2-enoate
CID 103235173
(Z)-2-ethyl-4-(1-methoxypentan-2-ylamino)but-2-enoic acid
CID 103253623
methyl (Z)-4-[1-(2-chlorophenyl)ethylamino]-2-ethylbut-2-enoate
CID 103245792
methyl (Z)-2-ethyl-4-(4-phenylbutan-2-ylamino)but-2-enoate
CID 103246045

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-ethyl-4-(hex-1-yn-3-ylamino)but-2-enoate?
The IUPAC name of methyl (Z)-2-ethyl-4-(hex-1-yn-3-ylamino)but-2-enoate (CID 106231927) is methyl (Z)-2-ethyl-4-(hex-1-yn-3-ylamino)but-2-enoate.
What is the SMILES notation for methyl (Z)-2-ethyl-4-(hex-1-yn-3-ylamino)but-2-enoate?
The canonical SMILES for methyl (Z)-2-ethyl-4-(hex-1-yn-3-ylamino)but-2-enoate is C#CC(CCC)NC/C=C(/CC)C(=O)OC.
What is the InChIKey of methyl (Z)-2-ethyl-4-(hex-1-yn-3-ylamino)but-2-enoate?
The InChIKey is VDHVLJNKKRABIX-LUAWRHEFSA-N. The full InChI is InChI=1S/C13H21NO2/c1-5-8-12(7-3)14-10-9-11(6-2)13(15)16-4/h3,9,12,14H,5-6,8,10H2,1-2,4H3/b11-9-.
What are the key properties of methyl (Z)-2-ethyl-4-(hex-1-yn-3-ylamino)but-2-enoate?
methyl (Z)-2-ethyl-4-(hex-1-yn-3-ylamino)but-2-enoate has a molecular weight of 223.32 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-ethyl-4-(hex-1-yn-3-ylamino)but-2-enoate is sourced from PubChem (CID 106231927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).