(Z)-N-[(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]-11-(3-pentyloxiran-2-yl)undec-9-enamide

C36H65NO4 — CID 156997671

IUPAC(Z)-N-[(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]-11-(3-pentyloxiran-2-yl)undec-9-enamide
SMILESCCC/C=C\CCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCC/C=C\CC1OC1CCCCC
InChIInChI=1S/C36H65NO4/c1-3-5-7-8-9-10-11-12-13-14-17-20-24-27-33(39)32(31-38)37-36(40)30-26-22-19-16-15-18-21-25-29-35-34(41-35)28-23-6-4-2/h7-8,21,24-25,27,32-35,38-39H,3-6,9-20,22-23,26,28-31H2,1-2H3,(H,37,40)/b8-7-,25-21-,27-24+/t32-,33+,34?,35?/m0/s1
InChIKeyWMELICJGSPQLHV-ZJXGDJAKSA-N
MW575.92 g/mol
LogP8.88
Rot. Bonds29

About (Z)-N-[(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]-11-(3-pentyloxiran-2-yl)undec-9-enamide

(Z)-N-[(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]-11-(3-pentyloxiran-2-yl)undec-9-enamide (PubChem CID 156997671) has the molecular formula C36H65NO4 and a molecular weight of 575.92 g/mol. Its IUPAC name is (Z)-N-[(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]-11-(3-pentyloxiran-2-yl)undec-9-enamide.

Molecular Properties

Compound Name(Z)-N-[(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]-11-(3-pentyloxiran-2-yl)undec-9-enamide
PubChem CID156997671
Molecular FormulaC36H65NO4
Molecular Weight575.92 g/mol
Exact Mass575.49
IUPAC Name(Z)-N-[(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]-11-(3-pentyloxiran-2-yl)undec-9-enamide
SMILESCCC/C=C\CCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCC/C=C\CC1OC1CCCCC
InChIInChI=1S/C36H65NO4/c1-3-5-7-8-9-10-11-12-13-14-17-20-24-27-33(39)32(31-38)37-36(40)30-26-22-19-16-15-18-21-25-29-35-34(41-35)28-23-6-4-2/h7-8,21,24-25,27,32-35,38-39H,3-6,9-20,22-23,26,28-31H2,1-2H3,(H,37,40)/b8-7-,25-21-,27-24+/t32-,33+,34?,35?/m0/s1
InChIKeyWMELICJGSPQLHV-ZJXGDJAKSA-N
XLogP8.88
TPSA82.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.92
LogP ≤ 58.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (Z)-N-[(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]-11-(3-pentyloxiran-2-yl)undec-9-enamide with MolForge

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Related Compounds

(Z)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enamide
CID 156997486
(E)-N-[(2S,3R,4E,14E)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]icos-11-enamide
CID 134764203
N-[(2S,3R,4E,14E)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]dodecanamide
CID 134720796
(Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]hexatriacont-21-enamide
CID 138162801
(Z)-N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]tetratriacont-19-enamide
CID 138239492
(Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]triacont-15-enamide
CID 138278687
(Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]tetracos-11-enamide
CID 138129533
(Z)-N-[(E)-1,3-dihydroxynonadec-4-en-2-yl]tetracont-21-enamide
CID 138197072
(Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]hexacos-11-enamide
CID 138299222
(E)-N-[(E,2S,3R)-1,3-dihydroxytetradec-4-en-2-yl]heptadec-9-enamide
CID 134760738
(Z)-N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]dotriacont-17-enamide
CID 138252214
(Z)-N-[(E)-1,3-dihydroxytriacont-4-en-2-yl]icos-11-enamide
CID 138249187

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]-11-(3-pentyloxiran-2-yl)undec-9-enamide?
The IUPAC name of (Z)-N-[(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]-11-(3-pentyloxiran-2-yl)undec-9-enamide (CID 156997671) is (Z)-N-[(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]-11-(3-pentyloxiran-2-yl)undec-9-enamide.
What is the SMILES notation for (Z)-N-[(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]-11-(3-pentyloxiran-2-yl)undec-9-enamide?
The canonical SMILES for (Z)-N-[(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]-11-(3-pentyloxiran-2-yl)undec-9-enamide is CCC/C=C\CCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCC/C=C\CC1OC1CCCCC.
What is the InChIKey of (Z)-N-[(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]-11-(3-pentyloxiran-2-yl)undec-9-enamide?
The InChIKey is WMELICJGSPQLHV-ZJXGDJAKSA-N. The full InChI is InChI=1S/C36H65NO4/c1-3-5-7-8-9-10-11-12-13-14-17-20-24-27-33(39)32(31-38)37-36(40)30-26-22-19-16-15-18-21-25-29-35-34(41-35)28-23-6-4-2/h7-8,21,24-25,27,32-35,38-39H,3-6,9-20,22-23,26,28-31H2,1-2H3,(H,37,40)/b8-7-,25-21-,27-24+/t32-,33+,34?,35?/m0/s1.
What are the key properties of (Z)-N-[(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]-11-(3-pentyloxiran-2-yl)undec-9-enamide?
(Z)-N-[(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]-11-(3-pentyloxiran-2-yl)undec-9-enamide has a molecular weight of 575.92 g/mol, XLogP of 8.88, 29 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]-11-(3-pentyloxiran-2-yl)undec-9-enamide is sourced from PubChem (CID 156997671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).