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

C20H37NO3 — CID 139670311

IUPACbutyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate
SMILESCCCCCCCCCCCCNC(=O)/C=C\C(=O)OCCCC
InChIInChI=1S/C20H37NO3/c1-3-5-7-8-9-10-11-12-13-14-17-21-19(22)15-16-20(23)24-18-6-4-2/h15-16H,3-14,17-18H2,1-2H3,(H,21,22)/b16-15-
InChIKeyFXAFNKMXEFSGDL-NXVVXOECSA-N
MW339.52 g/mol
LogP4.92
Rot. Bonds16

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

butyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate (PubChem CID 139670311) has the molecular formula C20H37NO3 and a molecular weight of 339.52 g/mol. Its IUPAC name is butyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate.

Molecular Properties

Compound Namebutyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate
PubChem CID139670311
Molecular FormulaC20H37NO3
Molecular Weight339.52 g/mol
Exact Mass339.28
IUPAC Namebutyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate
SMILESCCCCCCCCCCCCNC(=O)/C=C\C(=O)OCCCC
InChIInChI=1S/C20H37NO3/c1-3-5-7-8-9-10-11-12-13-14-17-21-19(22)15-16-20(23)24-18-6-4-2/h15-16H,3-14,17-18H2,1-2H3,(H,21,22)/b16-15-
InChIKeyFXAFNKMXEFSGDL-NXVVXOECSA-N
XLogP4.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.52
LogP ≤ 54.92
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
propyl (E)-4-oxo-4-[4-[[(E)-4-oxo-4-propoxybut-2-enoyl]amino]butylamino]but-2-enoate
CID 11793380
methyl (Z)-4-(hexylamino)-4-oxobut-2-enoate
CID 6442503
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
(Z)-N'-decylbut-2-enediamide
CID 87339219
N'-hexylbut-2-enediamide
CID 154301502
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011
dihexyl (Z)-but-2-enedioate
CID 5271573
didodecyl (Z)-but-2-enedioate
CID 5354846
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
diundecyl (Z)-but-2-enedioate
CID 5354455

Frequently Asked Questions

What is the IUPAC name of butyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate?
The IUPAC name of butyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate (CID 139670311) is butyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate.
What is the SMILES notation for butyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate?
The canonical SMILES for butyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate is CCCCCCCCCCCCNC(=O)/C=C\C(=O)OCCCC.
What is the InChIKey of butyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate?
The InChIKey is FXAFNKMXEFSGDL-NXVVXOECSA-N. The full InChI is InChI=1S/C20H37NO3/c1-3-5-7-8-9-10-11-12-13-14-17-21-19(22)15-16-20(23)24-18-6-4-2/h15-16H,3-14,17-18H2,1-2H3,(H,21,22)/b16-15-.
What are the key properties of butyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate?
butyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate has a molecular weight of 339.52 g/mol, XLogP of 4.92, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate is sourced from PubChem (CID 139670311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).