heptyl (E)-4-[di(nonyl)amino]-4-oxobut-2-enoate

C29H55NO3 — CID 91739942

IUPACheptyl (E)-4-[di(nonyl)amino]-4-oxobut-2-enoate
SMILESCCCCCCCCCN(CCCCCCCCC)C(=O)/C=C/C(=O)OCCCCCCC
InChIInChI=1S/C29H55NO3/c1-4-7-10-13-15-17-20-25-30(26-21-18-16-14-11-8-5-2)28(31)23-24-29(32)33-27-22-19-12-9-6-3/h23-24H,4-22,25-27H2,1-3H3/b24-23+
InChIKeyCADQJVDWVPZMJW-WCWDXBQESA-N
MW465.76 g/mol
LogP8.39
Rot. Bonds24

About heptyl (E)-4-[di(nonyl)amino]-4-oxobut-2-enoate

heptyl (E)-4-[di(nonyl)amino]-4-oxobut-2-enoate (PubChem CID 91739942) has the molecular formula C29H55NO3 and a molecular weight of 465.76 g/mol. Its IUPAC name is heptyl (E)-4-[di(nonyl)amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameheptyl (E)-4-[di(nonyl)amino]-4-oxobut-2-enoate
PubChem CID91739942
Molecular FormulaC29H55NO3
Molecular Weight465.76 g/mol
Exact Mass465.42
IUPAC Nameheptyl (E)-4-[di(nonyl)amino]-4-oxobut-2-enoate
SMILESCCCCCCCCCN(CCCCCCCCC)C(=O)/C=C/C(=O)OCCCCCCC
InChIInChI=1S/C29H55NO3/c1-4-7-10-13-15-17-20-25-30(26-21-18-16-14-11-8-5-2)28(31)23-24-29(32)33-27-22-19-12-9-6-3/h23-24H,4-22,25-27H2,1-3H3/b24-23+
InChIKeyCADQJVDWVPZMJW-WCWDXBQESA-N
XLogP8.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.76
LogP ≤ 58.39
H-Bond Donors ≤ 50
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

4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
(E)-N,N,N',N'-tetrahexylbut-2-enediamide
CID 91739801
dioctyl but-2-enedioate
CID 18011
dihexyl (Z)-but-2-enedioate
CID 5271573
didodecyl (Z)-but-2-enedioate
CID 5354846
diundecyl (Z)-but-2-enedioate
CID 5354455
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
CID 87328698
CID 87328698
dihexyl (Z)-but-2-enedioate;λ2-stannane
CID 174493424
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
diheptyl but-2-enedioate;ethene
CID 173308008
4-O-[2-(dimethylamino)ethyl] 1-O-hexyl (E)-but-2-enedioate
CID 91693812

Frequently Asked Questions

What is the IUPAC name of heptyl (E)-4-[di(nonyl)amino]-4-oxobut-2-enoate?
The IUPAC name of heptyl (E)-4-[di(nonyl)amino]-4-oxobut-2-enoate (CID 91739942) is heptyl (E)-4-[di(nonyl)amino]-4-oxobut-2-enoate.
What is the SMILES notation for heptyl (E)-4-[di(nonyl)amino]-4-oxobut-2-enoate?
The canonical SMILES for heptyl (E)-4-[di(nonyl)amino]-4-oxobut-2-enoate is CCCCCCCCCN(CCCCCCCCC)C(=O)/C=C/C(=O)OCCCCCCC.
What is the InChIKey of heptyl (E)-4-[di(nonyl)amino]-4-oxobut-2-enoate?
The InChIKey is CADQJVDWVPZMJW-WCWDXBQESA-N. The full InChI is InChI=1S/C29H55NO3/c1-4-7-10-13-15-17-20-25-30(26-21-18-16-14-11-8-5-2)28(31)23-24-29(32)33-27-22-19-12-9-6-3/h23-24H,4-22,25-27H2,1-3H3/b24-23+.
What are the key properties of heptyl (E)-4-[di(nonyl)amino]-4-oxobut-2-enoate?
heptyl (E)-4-[di(nonyl)amino]-4-oxobut-2-enoate has a molecular weight of 465.76 g/mol, XLogP of 8.39, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl (E)-4-[di(nonyl)amino]-4-oxobut-2-enoate is sourced from PubChem (CID 91739942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).