ethyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate

C18H33NO3 — CID 139670344

IUPACethyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate
SMILESCCCCCCCCCCCCNC(=O)/C=C\C(=O)OCC
InChIInChI=1S/C18H33NO3/c1-3-5-6-7-8-9-10-11-12-13-16-19-17(20)14-15-18(21)22-4-2/h14-15H,3-13,16H2,1-2H3,(H,19,20)/b15-14-
InChIKeyFIHSBGSDWACJOL-PFONDFGASA-N
MW311.47 g/mol
LogP4.14
Rot. Bonds14

About ethyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate

ethyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate (PubChem CID 139670344) has the molecular formula C18H33NO3 and a molecular weight of 311.47 g/mol. Its IUPAC name is ethyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate
PubChem CID139670344
Molecular FormulaC18H33NO3
Molecular Weight311.47 g/mol
Exact Mass311.25
IUPAC Nameethyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate
SMILESCCCCCCCCCCCCNC(=O)/C=C\C(=O)OCC
InChIInChI=1S/C18H33NO3/c1-3-5-6-7-8-9-10-11-12-13-16-19-17(20)14-15-18(21)22-4-2/h14-15H,3-13,16H2,1-2H3,(H,19,20)/b15-14-
InChIKeyFIHSBGSDWACJOL-PFONDFGASA-N
XLogP4.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 54.14
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

butyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate
CID 139670311
methyl (Z)-4-(hexylamino)-4-oxobut-2-enoate
CID 6442503
propyl (E)-4-oxo-4-[4-[[(E)-4-oxo-4-propoxybut-2-enoyl]amino]butylamino]but-2-enoate
CID 11793380
(Z)-N'-decylbut-2-enediamide
CID 87339219
N'-hexylbut-2-enediamide
CID 154301502
1-aminododecyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate
CID 87987439
(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-O-ethyl 4-O-[4-(prop-2-enoylamino)butyl] (E)-but-2-enedioate
CID 145264557
cyclohexyl (Z)-4-(octylamino)-4-oxobut-2-enoate
CID 139670324
N-hexyl-4-iminopent-2-enamide
CID 123662070

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate?
The IUPAC name of ethyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate (CID 139670344) is ethyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate?
The canonical SMILES for ethyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate is CCCCCCCCCCCCNC(=O)/C=C\C(=O)OCC.
What is the InChIKey of ethyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate?
The InChIKey is FIHSBGSDWACJOL-PFONDFGASA-N. The full InChI is InChI=1S/C18H33NO3/c1-3-5-6-7-8-9-10-11-12-13-16-19-17(20)14-15-18(21)22-4-2/h14-15H,3-13,16H2,1-2H3,(H,19,20)/b15-14-.
What are the key properties of ethyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate?
ethyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate has a molecular weight of 311.47 g/mol, XLogP of 4.14, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate is sourced from PubChem (CID 139670344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).