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

C22H41NO3 — CID 91713237

IUPACbutyl (E)-4-(diheptylamino)-4-oxobut-2-enoate
SMILESCCCCCCCN(CCCCCCC)C(=O)/C=C/C(=O)OCCCC
InChIInChI=1S/C22H41NO3/c1-4-7-10-12-14-18-23(19-15-13-11-8-5-2)21(24)16-17-22(25)26-20-9-6-3/h16-17H,4-15,18-20H2,1-3H3/b17-16+
InChIKeyASZMZPRYKSLPDS-WUKNDPDISA-N
MW367.57 g/mol
LogP5.66
Rot. Bonds17

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

butyl (E)-4-(diheptylamino)-4-oxobut-2-enoate (PubChem CID 91713237) has the molecular formula C22H41NO3 and a molecular weight of 367.57 g/mol. Its IUPAC name is butyl (E)-4-(diheptylamino)-4-oxobut-2-enoate.

Molecular Properties

Compound Namebutyl (E)-4-(diheptylamino)-4-oxobut-2-enoate
PubChem CID91713237
Molecular FormulaC22H41NO3
Molecular Weight367.57 g/mol
Exact Mass367.31
IUPAC Namebutyl (E)-4-(diheptylamino)-4-oxobut-2-enoate
SMILESCCCCCCCN(CCCCCCC)C(=O)/C=C/C(=O)OCCCC
InChIInChI=1S/C22H41NO3/c1-4-7-10-12-14-18-23(19-15-13-11-8-5-2)21(24)16-17-22(25)26-20-9-6-3/h16-17H,4-15,18-20H2,1-3H3/b17-16+
InChIKeyASZMZPRYKSLPDS-WUKNDPDISA-N
XLogP5.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.57
LogP ≤ 55.66
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 butyl (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 butyl (E)-4-(diheptylamino)-4-oxobut-2-enoate?
The IUPAC name of butyl (E)-4-(diheptylamino)-4-oxobut-2-enoate (CID 91713237) is butyl (E)-4-(diheptylamino)-4-oxobut-2-enoate.
What is the SMILES notation for butyl (E)-4-(diheptylamino)-4-oxobut-2-enoate?
The canonical SMILES for butyl (E)-4-(diheptylamino)-4-oxobut-2-enoate is CCCCCCCN(CCCCCCC)C(=O)/C=C/C(=O)OCCCC.
What is the InChIKey of butyl (E)-4-(diheptylamino)-4-oxobut-2-enoate?
The InChIKey is ASZMZPRYKSLPDS-WUKNDPDISA-N. The full InChI is InChI=1S/C22H41NO3/c1-4-7-10-12-14-18-23(19-15-13-11-8-5-2)21(24)16-17-22(25)26-20-9-6-3/h16-17H,4-15,18-20H2,1-3H3/b17-16+.
What are the key properties of butyl (E)-4-(diheptylamino)-4-oxobut-2-enoate?
butyl (E)-4-(diheptylamino)-4-oxobut-2-enoate has a molecular weight of 367.57 g/mol, XLogP of 5.66, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-4-(diheptylamino)-4-oxobut-2-enoate is sourced from PubChem (CID 91713237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).