(E)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-14-iodotetradec-2-ene-1,4-dione

C20H34INO2 — CID 135078769

IUPAC(E)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-14-iodotetradec-2-ene-1,4-dione
SMILESC[C@@H]1CC[C@@H](C)N1C(=O)/C=C/C(=O)CCCCCCCCCCI
InChIInChI=1S/C20H34INO2/c1-17-12-13-18(2)22(17)20(24)15-14-19(23)11-9-7-5-3-4-6-8-10-16-21/h14-15,17-18H,3-13,16H2,1-2H3/b15-14+/t17-,18-/m1/s1
InChIKeyFXHPWALISMQJLG-NVGHFZOBSA-N
MW447.40 g/mol
LogP5.46
Rot. Bonds12

About (E)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-14-iodotetradec-2-ene-1,4-dione

(E)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-14-iodotetradec-2-ene-1,4-dione (PubChem CID 135078769) has the molecular formula C20H34INO2 and a molecular weight of 447.40 g/mol. Its IUPAC name is (E)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-14-iodotetradec-2-ene-1,4-dione.

Molecular Properties

Compound Name(E)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-14-iodotetradec-2-ene-1,4-dione
PubChem CID135078769
Molecular FormulaC20H34INO2
Molecular Weight447.40 g/mol
Exact Mass447.16
IUPAC Name(E)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-14-iodotetradec-2-ene-1,4-dione
SMILESC[C@@H]1CC[C@@H](C)N1C(=O)/C=C/C(=O)CCCCCCCCCCI
InChIInChI=1S/C20H34INO2/c1-17-12-13-18(2)22(17)20(24)15-14-19(23)11-9-7-5-3-4-6-8-10-16-21/h14-15,17-18H,3-13,16H2,1-2H3/b15-14+/t17-,18-/m1/s1
InChIKeyFXHPWALISMQJLG-NVGHFZOBSA-N
XLogP5.46
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.40
LogP ≤ 55.46
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]-14-iodotetradec-2-ene-1,4-dione with MolForge

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Related Compounds

(E)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-15-iodopentadec-2-ene-1,4-dione
CID 135078981
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]-14-iodotetradec-2-ene-1,4-dione?
The IUPAC name of (E)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-14-iodotetradec-2-ene-1,4-dione (CID 135078769) is (E)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-14-iodotetradec-2-ene-1,4-dione.
What is the SMILES notation for (E)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-14-iodotetradec-2-ene-1,4-dione?
The canonical SMILES for (E)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-14-iodotetradec-2-ene-1,4-dione is C[C@@H]1CC[C@@H](C)N1C(=O)/C=C/C(=O)CCCCCCCCCCI.
What is the InChIKey of (E)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-14-iodotetradec-2-ene-1,4-dione?
The InChIKey is FXHPWALISMQJLG-NVGHFZOBSA-N. The full InChI is InChI=1S/C20H34INO2/c1-17-12-13-18(2)22(17)20(24)15-14-19(23)11-9-7-5-3-4-6-8-10-16-21/h14-15,17-18H,3-13,16H2,1-2H3/b15-14+/t17-,18-/m1/s1.
What are the key properties of (E)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-14-iodotetradec-2-ene-1,4-dione?
(E)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-14-iodotetradec-2-ene-1,4-dione has a molecular weight of 447.40 g/mol, XLogP of 5.46, 12 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]-14-iodotetradec-2-ene-1,4-dione is sourced from PubChem (CID 135078769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).