heptyl (E)-4-(diheptylamino)-4-oxobut-2-enoate

C25H47NO3 — CID 91734462

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

About heptyl (E)-4-(diheptylamino)-4-oxobut-2-enoate

heptyl (E)-4-(diheptylamino)-4-oxobut-2-enoate (PubChem CID 91734462) has the molecular formula C25H47NO3 and a molecular weight of 409.66 g/mol. Its IUPAC name is heptyl (E)-4-(diheptylamino)-4-oxobut-2-enoate.

Molecular Properties

Compound Nameheptyl (E)-4-(diheptylamino)-4-oxobut-2-enoate
PubChem CID91734462
Molecular FormulaC25H47NO3
Molecular Weight409.66 g/mol
Exact Mass409.36
IUPAC Nameheptyl (E)-4-(diheptylamino)-4-oxobut-2-enoate
SMILESCCCCCCCOC(=O)/C=C/C(=O)N(CCCCCCC)CCCCCCC
InChIInChI=1S/C25H47NO3/c1-4-7-10-13-16-21-26(22-17-14-11-8-5-2)24(27)19-20-25(28)29-23-18-15-12-9-6-3/h19-20H,4-18,21-23H2,1-3H3/b20-19+
InChIKeyGZLLBQWKRQCEDE-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 heptyl (E)-4-(diheptylamino)-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 heptyl (E)-4-(diheptylamino)-4-oxobut-2-enoate?
The IUPAC name of heptyl (E)-4-(diheptylamino)-4-oxobut-2-enoate (CID 91734462) is heptyl (E)-4-(diheptylamino)-4-oxobut-2-enoate.
What is the SMILES notation for heptyl (E)-4-(diheptylamino)-4-oxobut-2-enoate?
The canonical SMILES for heptyl (E)-4-(diheptylamino)-4-oxobut-2-enoate is CCCCCCCOC(=O)/C=C/C(=O)N(CCCCCCC)CCCCCCC.
What is the InChIKey of heptyl (E)-4-(diheptylamino)-4-oxobut-2-enoate?
The InChIKey is GZLLBQWKRQCEDE-FMQUCBEESA-N. The full InChI is InChI=1S/C25H47NO3/c1-4-7-10-13-16-21-26(22-17-14-11-8-5-2)24(27)19-20-25(28)29-23-18-15-12-9-6-3/h19-20H,4-18,21-23H2,1-3H3/b20-19+.
What are the key properties of heptyl (E)-4-(diheptylamino)-4-oxobut-2-enoate?
heptyl (E)-4-(diheptylamino)-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 heptyl (E)-4-(diheptylamino)-4-oxobut-2-enoate is sourced from PubChem (CID 91734462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).