(E)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-15-iodopentadec-2-ene-1,4-dione

C21H36INO2 — CID 135078981

IUPAC(E)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-15-iodopentadec-2-ene-1,4-dione
SMILESC[C@@H]1CC[C@@H](C)N1C(=O)/C=C/C(=O)CCCCCCCCCCCI
InChIInChI=1S/C21H36INO2/c1-18-13-14-19(2)23(18)21(25)16-15-20(24)12-10-8-6-4-3-5-7-9-11-17-22/h15-16,18-19H,3-14,17H2,1-2H3/b16-15+/t18-,19-/m1/s1
InChIKeyKRXRHLSJJJJJAC-OONVKKPXSA-N
MW461.43 g/mol
LogP5.85
Rot. Bonds13

About (E)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-15-iodopentadec-2-ene-1,4-dione

(E)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-15-iodopentadec-2-ene-1,4-dione (PubChem CID 135078981) has the molecular formula C21H36INO2 and a molecular weight of 461.43 g/mol. Its IUPAC name is (E)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-15-iodopentadec-2-ene-1,4-dione.

Molecular Properties

Compound Name(E)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-15-iodopentadec-2-ene-1,4-dione
PubChem CID135078981
Molecular FormulaC21H36INO2
Molecular Weight461.43 g/mol
Exact Mass461.18
IUPAC Name(E)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-15-iodopentadec-2-ene-1,4-dione
SMILESC[C@@H]1CC[C@@H](C)N1C(=O)/C=C/C(=O)CCCCCCCCCCCI
InChIInChI=1S/C21H36INO2/c1-18-13-14-19(2)23(18)21(25)16-15-20(24)12-10-8-6-4-3-5-7-9-11-17-22/h15-16,18-19H,3-14,17H2,1-2H3/b16-15+/t18-,19-/m1/s1
InChIKeyKRXRHLSJJJJJAC-OONVKKPXSA-N
XLogP5.85
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.43
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-15-iodopentadec-2-ene-1,4-dione with MolForge

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

Launch Full Analysis

Related Compounds

(E)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-14-iodotetradec-2-ene-1,4-dione
CID 135078769
1-Pyrrolidin-1-yloctadec-2-ene-1,12-dione
CID 163023630
1-heptyl-5-[(E)-3-oxooct-1-enyl]pyrrolidin-2-one
CID 21854874
1-[(Z)-hept-2-enyl]-5-[(E)-3-oxooct-1-enyl]pyrrolidin-2-one
CID 68235764
1-hept-2-enyl-5-[(E)-3-oxooct-1-enyl]pyrrolidin-2-one
CID 91114211
(5R)-1-[(Z)-but-2-enyl]-5-[(E)-3-oxooct-1-enyl]pyrrolidin-2-one
CID 141060682
2-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-3-pent-4-enylcyclopent-2-en-1-one
CID 10084794

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-15-iodopentadec-2-ene-1,4-dione?
The IUPAC name of (E)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-15-iodopentadec-2-ene-1,4-dione (CID 135078981) is (E)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-15-iodopentadec-2-ene-1,4-dione.
What is the SMILES notation for (E)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-15-iodopentadec-2-ene-1,4-dione?
The canonical SMILES for (E)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-15-iodopentadec-2-ene-1,4-dione is C[C@@H]1CC[C@@H](C)N1C(=O)/C=C/C(=O)CCCCCCCCCCCI.
What is the InChIKey of (E)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-15-iodopentadec-2-ene-1,4-dione?
The InChIKey is KRXRHLSJJJJJAC-OONVKKPXSA-N. The full InChI is InChI=1S/C21H36INO2/c1-18-13-14-19(2)23(18)21(25)16-15-20(24)12-10-8-6-4-3-5-7-9-11-17-22/h15-16,18-19H,3-14,17H2,1-2H3/b16-15+/t18-,19-/m1/s1.
What are the key properties of (E)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-15-iodopentadec-2-ene-1,4-dione?
(E)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-15-iodopentadec-2-ene-1,4-dione has a molecular weight of 461.43 g/mol, XLogP of 5.85, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-15-iodopentadec-2-ene-1,4-dione is sourced from PubChem (CID 135078981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).