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

C22H41NO3 — CID 91713235

IUPAC2-methylpropyl (E)-4-(diheptylamino)-4-oxobut-2-enoate
SMILESCCCCCCCN(CCCCCCC)C(=O)/C=C/C(=O)OCC(C)C
InChIInChI=1S/C22H41NO3/c1-5-7-9-11-13-17-23(18-14-12-10-8-6-2)21(24)15-16-22(25)26-19-20(3)4/h15-16,20H,5-14,17-19H2,1-4H3/b16-15+
InChIKeyXXUKZGJYOZAWFZ-FOCLMDBBSA-N
MW367.57 g/mol
LogP5.51
Rot. Bonds16

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

2-methylpropyl (E)-4-(diheptylamino)-4-oxobut-2-enoate (PubChem CID 91713235) has the molecular formula C22H41NO3 and a molecular weight of 367.57 g/mol. Its IUPAC name is 2-methylpropyl (E)-4-(diheptylamino)-4-oxobut-2-enoate.

Molecular Properties

Compound Name2-methylpropyl (E)-4-(diheptylamino)-4-oxobut-2-enoate
PubChem CID91713235
Molecular FormulaC22H41NO3
Molecular Weight367.57 g/mol
Exact Mass367.31
IUPAC Name2-methylpropyl (E)-4-(diheptylamino)-4-oxobut-2-enoate
SMILESCCCCCCCN(CCCCCCC)C(=O)/C=C/C(=O)OCC(C)C
InChIInChI=1S/C22H41NO3/c1-5-7-9-11-13-17-23(18-14-12-10-8-6-2)21(24)15-16-22(25)26-19-20(3)4/h15-16,20H,5-14,17-19H2,1-4H3/b16-15+
InChIKeyXXUKZGJYOZAWFZ-FOCLMDBBSA-N
XLogP5.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.57
LogP ≤ 55.51
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 2-methylpropyl (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 2-methylpropyl (E)-4-(diheptylamino)-4-oxobut-2-enoate?
The IUPAC name of 2-methylpropyl (E)-4-(diheptylamino)-4-oxobut-2-enoate (CID 91713235) is 2-methylpropyl (E)-4-(diheptylamino)-4-oxobut-2-enoate.
What is the SMILES notation for 2-methylpropyl (E)-4-(diheptylamino)-4-oxobut-2-enoate?
The canonical SMILES for 2-methylpropyl (E)-4-(diheptylamino)-4-oxobut-2-enoate is CCCCCCCN(CCCCCCC)C(=O)/C=C/C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl (E)-4-(diheptylamino)-4-oxobut-2-enoate?
The InChIKey is XXUKZGJYOZAWFZ-FOCLMDBBSA-N. The full InChI is InChI=1S/C22H41NO3/c1-5-7-9-11-13-17-23(18-14-12-10-8-6-2)21(24)15-16-22(25)26-19-20(3)4/h15-16,20H,5-14,17-19H2,1-4H3/b16-15+.
What are the key properties of 2-methylpropyl (E)-4-(diheptylamino)-4-oxobut-2-enoate?
2-methylpropyl (E)-4-(diheptylamino)-4-oxobut-2-enoate has a molecular weight of 367.57 g/mol, XLogP of 5.51, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (E)-4-(diheptylamino)-4-oxobut-2-enoate is sourced from PubChem (CID 91713235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).