nonyl (E)-4-(dihexylamino)-4-oxobut-2-enoate

C25H47NO3 — CID 91705293

IUPACnonyl (E)-4-(dihexylamino)-4-oxobut-2-enoate
SMILESCCCCCCCCCOC(=O)/C=C/C(=O)N(CCCCCC)CCCCCC
InChIInChI=1S/C25H47NO3/c1-4-7-10-13-14-15-18-23-29-25(28)20-19-24(27)26(21-16-11-8-5-2)22-17-12-9-6-3/h19-20H,4-18,21-23H2,1-3H3/b20-19+
InChIKeyKBIBLOPLIALHRG-FMQUCBEESA-N
MW409.66 g/mol
LogP6.83
Rot. Bonds20

About nonyl (E)-4-(dihexylamino)-4-oxobut-2-enoate

nonyl (E)-4-(dihexylamino)-4-oxobut-2-enoate (PubChem CID 91705293) has the molecular formula C25H47NO3 and a molecular weight of 409.66 g/mol. Its IUPAC name is nonyl (E)-4-(dihexylamino)-4-oxobut-2-enoate.

Molecular Properties

Compound Namenonyl (E)-4-(dihexylamino)-4-oxobut-2-enoate
PubChem CID91705293
Molecular FormulaC25H47NO3
Molecular Weight409.66 g/mol
Exact Mass409.36
IUPAC Namenonyl (E)-4-(dihexylamino)-4-oxobut-2-enoate
SMILESCCCCCCCCCOC(=O)/C=C/C(=O)N(CCCCCC)CCCCCC
InChIInChI=1S/C25H47NO3/c1-4-7-10-13-14-15-18-23-29-25(28)20-19-24(27)26(21-16-11-8-5-2)22-17-12-9-6-3/h19-20H,4-18,21-23H2,1-3H3/b20-19+
InChIKeyKBIBLOPLIALHRG-FMQUCBEESA-N
XLogP6.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.66
LogP ≤ 56.83
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'}

Analyze nonyl (E)-4-(dihexylamino)-4-oxobut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of nonyl (E)-4-(dihexylamino)-4-oxobut-2-enoate?
The IUPAC name of nonyl (E)-4-(dihexylamino)-4-oxobut-2-enoate (CID 91705293) is nonyl (E)-4-(dihexylamino)-4-oxobut-2-enoate.
What is the SMILES notation for nonyl (E)-4-(dihexylamino)-4-oxobut-2-enoate?
The canonical SMILES for nonyl (E)-4-(dihexylamino)-4-oxobut-2-enoate is CCCCCCCCCOC(=O)/C=C/C(=O)N(CCCCCC)CCCCCC.
What is the InChIKey of nonyl (E)-4-(dihexylamino)-4-oxobut-2-enoate?
The InChIKey is KBIBLOPLIALHRG-FMQUCBEESA-N. The full InChI is InChI=1S/C25H47NO3/c1-4-7-10-13-14-15-18-23-29-25(28)20-19-24(27)26(21-16-11-8-5-2)22-17-12-9-6-3/h19-20H,4-18,21-23H2,1-3H3/b20-19+.
What are the key properties of nonyl (E)-4-(dihexylamino)-4-oxobut-2-enoate?
nonyl (E)-4-(dihexylamino)-4-oxobut-2-enoate has a molecular weight of 409.66 g/mol, XLogP of 6.83, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl (E)-4-(dihexylamino)-4-oxobut-2-enoate is sourced from PubChem (CID 91705293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).