1-aminododecyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate

C28H54N2O3 — CID 87987439

IUPAC1-aminododecyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate
SMILESCCCCCCCCCCCCNC(=O)/C=C\C(=O)OC(N)CCCCCCCCCCC
InChIInChI=1S/C28H54N2O3/c1-3-5-7-9-11-13-15-17-19-21-25-30-27(31)23-24-28(32)33-26(29)22-20-18-16-14-12-10-8-6-4-2/h23-24,26H,3-22,25,29H2,1-2H3,(H,30,31)/b24-23-
InChIKeyAUARPHHOIDHZHO-VHXPQNKSSA-N
MW466.75 g/mol
LogP7.33
Rot. Bonds24

About 1-aminododecyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate

1-aminododecyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate (PubChem CID 87987439) has the molecular formula C28H54N2O3 and a molecular weight of 466.75 g/mol. Its IUPAC name is 1-aminododecyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate.

Molecular Properties

Compound Name1-aminododecyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate
PubChem CID87987439
Molecular FormulaC28H54N2O3
Molecular Weight466.75 g/mol
Exact Mass466.41
IUPAC Name1-aminododecyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate
SMILESCCCCCCCCCCCCNC(=O)/C=C\C(=O)OC(N)CCCCCCCCCCC
InChIInChI=1S/C28H54N2O3/c1-3-5-7-9-11-13-15-17-19-21-25-30-27(31)23-24-28(32)33-26(29)22-20-18-16-14-12-10-8-6-4-2/h23-24,26H,3-22,25,29H2,1-2H3,(H,30,31)/b24-23-
InChIKeyAUARPHHOIDHZHO-VHXPQNKSSA-N
XLogP7.33
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.75
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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
methyl (Z)-4-(hexylamino)-4-oxobut-2-enoate
CID 6442503
butyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate
CID 139670311
(Z)-N'-decylbut-2-enediamide
CID 87339219
N'-hexylbut-2-enediamide
CID 154301502
bis(1-aminobutyl) (E)-but-2-enedioate
CID 87656163
propyl (E)-4-oxo-4-[4-[[(E)-4-oxo-4-propoxybut-2-enoyl]amino]butylamino]but-2-enoate
CID 11793380
(2E,4E)-N,N'-di(tetradecyl)hexa-2,4-dienediamide
CID 101160253
(2Z,4Z)-N,N'-di(tetradecyl)hexa-2,4-dienediamide
CID 102438927
bis(1-aminodecyl) oxalate
CID 174693733
(Z)-4-(hexylamino)-4-oxobut-2-enoic acid;lanthanum
CID 174988746
cyclohexyl (Z)-4-(octylamino)-4-oxobut-2-enoate
CID 139670324

Frequently Asked Questions

What is the IUPAC name of 1-aminododecyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate?
The IUPAC name of 1-aminododecyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate (CID 87987439) is 1-aminododecyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate.
What is the SMILES notation for 1-aminododecyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate?
The canonical SMILES for 1-aminododecyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate is CCCCCCCCCCCCNC(=O)/C=C\C(=O)OC(N)CCCCCCCCCCC.
What is the InChIKey of 1-aminododecyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate?
The InChIKey is AUARPHHOIDHZHO-VHXPQNKSSA-N. The full InChI is InChI=1S/C28H54N2O3/c1-3-5-7-9-11-13-15-17-19-21-25-30-27(31)23-24-28(32)33-26(29)22-20-18-16-14-12-10-8-6-4-2/h23-24,26H,3-22,25,29H2,1-2H3,(H,30,31)/b24-23-.
What are the key properties of 1-aminododecyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate?
1-aminododecyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate has a molecular weight of 466.75 g/mol, XLogP of 7.33, 24 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminododecyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate is sourced from PubChem (CID 87987439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).