(Z)-N-(2-hydroxyethyl)-7-[(5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enamide

C22H33NO3 — CID 118030758

IUPAC(Z)-N-(2-hydroxyethyl)-7-[(5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enamide
SMILESCCCCC/C=C/C=C1/C(=O)C=CC1C/C=C\CCCC(=O)NCCO
InChIInChI=1S/C22H33NO3/c1-2-3-4-5-6-10-13-20-19(15-16-21(20)25)12-9-7-8-11-14-22(26)23-17-18-24/h6-7,9-10,13,15-16,19,24H,2-5,8,11-12,14,17-18H2,1H3,(H,23,26)/b9-7-,10-6+,20-13+
InChIKeySTCLIMYUYDFGQU-MTXZWFRKSA-N
MW359.51 g/mol
LogP4.03
Rot. Bonds13

About (Z)-N-(2-hydroxyethyl)-7-[(5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enamide

(Z)-N-(2-hydroxyethyl)-7-[(5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enamide (PubChem CID 118030758) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is (Z)-N-(2-hydroxyethyl)-7-[(5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enamide.

Molecular Properties

Compound Name(Z)-N-(2-hydroxyethyl)-7-[(5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enamide
PubChem CID118030758
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Name(Z)-N-(2-hydroxyethyl)-7-[(5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enamide
SMILESCCCCC/C=C/C=C1/C(=O)C=CC1C/C=C\CCCC(=O)NCCO
InChIInChI=1S/C22H33NO3/c1-2-3-4-5-6-10-13-20-19(15-16-21(20)25)12-9-7-8-11-14-22(26)23-17-18-24/h6-7,9-10,13,15-16,19,24H,2-5,8,11-12,14,17-18H2,1H3,(H,23,26)/b9-7-,10-6+,20-13+
InChIKeySTCLIMYUYDFGQU-MTXZWFRKSA-N
XLogP4.03
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-(2-hydroxyethyl)-7-[(5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enamide?
The IUPAC name of (Z)-N-(2-hydroxyethyl)-7-[(5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enamide (CID 118030758) is (Z)-N-(2-hydroxyethyl)-7-[(5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enamide.
What is the SMILES notation for (Z)-N-(2-hydroxyethyl)-7-[(5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enamide?
The canonical SMILES for (Z)-N-(2-hydroxyethyl)-7-[(5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enamide is CCCCC/C=C/C=C1/C(=O)C=CC1C/C=C\CCCC(=O)NCCO.
What is the InChIKey of (Z)-N-(2-hydroxyethyl)-7-[(5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enamide?
The InChIKey is STCLIMYUYDFGQU-MTXZWFRKSA-N. The full InChI is InChI=1S/C22H33NO3/c1-2-3-4-5-6-10-13-20-19(15-16-21(20)25)12-9-7-8-11-14-22(26)23-17-18-24/h6-7,9-10,13,15-16,19,24H,2-5,8,11-12,14,17-18H2,1H3,(H,23,26)/b9-7-,10-6+,20-13+.
What are the key properties of (Z)-N-(2-hydroxyethyl)-7-[(5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enamide?
(Z)-N-(2-hydroxyethyl)-7-[(5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enamide has a molecular weight of 359.51 g/mol, XLogP of 4.03, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(2-hydroxyethyl)-7-[(5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enamide is sourced from PubChem (CID 118030758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).