methyl (Z)-4-(hexylamino)-4-oxobut-2-enoate

C11H19NO3 — CID 6442503

IUPACmethyl (Z)-4-(hexylamino)-4-oxobut-2-enoate
SMILESCCCCCCNC(=O)/C=C\C(=O)OC
InChIInChI=1S/C11H19NO3/c1-3-4-5-6-9-12-10(13)7-8-11(14)15-2/h7-8H,3-6,9H2,1-2H3,(H,12,13)/b8-7-
InChIKeyWTRASWFVDDDXGT-FPLPWBNLSA-N
MW213.28 g/mol
LogP1.41
Rot. Bonds7

About methyl (Z)-4-(hexylamino)-4-oxobut-2-enoate

methyl (Z)-4-(hexylamino)-4-oxobut-2-enoate (PubChem CID 6442503) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is methyl (Z)-4-(hexylamino)-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-(hexylamino)-4-oxobut-2-enoate
PubChem CID6442503
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Namemethyl (Z)-4-(hexylamino)-4-oxobut-2-enoate
SMILESCCCCCCNC(=O)/C=C\C(=O)OC
InChIInChI=1S/C11H19NO3/c1-3-4-5-6-9-12-10(13)7-8-11(14)15-2/h7-8H,3-6,9H2,1-2H3,(H,12,13)/b8-7-
InChIKeyWTRASWFVDDDXGT-FPLPWBNLSA-N
XLogP1.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.41
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_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate
CID 139670344
butyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate
CID 139670311
N'-hexylbut-2-enediamide
CID 154301502
(Z)-N'-decylbut-2-enediamide
CID 87339219
(2E,4E)-N,N'-di(tetradecyl)hexa-2,4-dienediamide
CID 101160253
(2Z,4Z)-N,N'-di(tetradecyl)hexa-2,4-dienediamide
CID 102438927
(Z)-4-(hexylamino)-4-oxobut-2-enoic acid;lanthanum
CID 174988746
1-aminododecyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate
CID 87987439
cyclohexyl (Z)-4-(octylamino)-4-oxobut-2-enoate
CID 139670324
propyl (E)-4-oxo-4-[4-[[(E)-4-oxo-4-propoxybut-2-enoyl]amino]butylamino]but-2-enoate
CID 11793380
N-hexyl-4-iminopent-2-enamide
CID 123662070
methyl (E)-4-[3-[diethoxy(methyl)silyl]propylamino]-4-oxobut-2-enoate
CID 59083277

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-(hexylamino)-4-oxobut-2-enoate?
The IUPAC name of methyl (Z)-4-(hexylamino)-4-oxobut-2-enoate (CID 6442503) is methyl (Z)-4-(hexylamino)-4-oxobut-2-enoate.
What is the SMILES notation for methyl (Z)-4-(hexylamino)-4-oxobut-2-enoate?
The canonical SMILES for methyl (Z)-4-(hexylamino)-4-oxobut-2-enoate is CCCCCCNC(=O)/C=C\C(=O)OC.
What is the InChIKey of methyl (Z)-4-(hexylamino)-4-oxobut-2-enoate?
The InChIKey is WTRASWFVDDDXGT-FPLPWBNLSA-N. The full InChI is InChI=1S/C11H19NO3/c1-3-4-5-6-9-12-10(13)7-8-11(14)15-2/h7-8H,3-6,9H2,1-2H3,(H,12,13)/b8-7-.
What are the key properties of methyl (Z)-4-(hexylamino)-4-oxobut-2-enoate?
methyl (Z)-4-(hexylamino)-4-oxobut-2-enoate has a molecular weight of 213.28 g/mol, XLogP of 1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-(hexylamino)-4-oxobut-2-enoate is sourced from PubChem (CID 6442503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).