(9Z,12Z)-N-(2-hydroxy-1-phenylethyl)octadeca-9,12-dienamide

C26H41NO2 — CID 162643233

IUPAC(9Z,12Z)-N-(2-hydroxy-1-phenylethyl)octadeca-9,12-dienamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)NC(CO)c1ccccc1
InChIInChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)27-25(23-28)24-20-17-16-18-21-24/h6-7,9-10,16-18,20-21,25,28H,2-5,8,11-15,19,22-23H2,1H3,(H,27,29)/b7-6-,10-9-
InChIKeyBISINKDBTIRYPT-HZJYTTRNSA-N
MW399.62 g/mol
LogP6.65
Rot. Bonds17

About (9Z,12Z)-N-(2-hydroxy-1-phenylethyl)octadeca-9,12-dienamide

(9Z,12Z)-N-(2-hydroxy-1-phenylethyl)octadeca-9,12-dienamide (PubChem CID 162643233) has the molecular formula C26H41NO2 and a molecular weight of 399.62 g/mol. Its IUPAC name is (9Z,12Z)-N-(2-hydroxy-1-phenylethyl)octadeca-9,12-dienamide.

Molecular Properties

Compound Name(9Z,12Z)-N-(2-hydroxy-1-phenylethyl)octadeca-9,12-dienamide
PubChem CID162643233
Molecular FormulaC26H41NO2
Molecular Weight399.62 g/mol
Exact Mass399.31
IUPAC Name(9Z,12Z)-N-(2-hydroxy-1-phenylethyl)octadeca-9,12-dienamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)NC(CO)c1ccccc1
InChIInChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)27-25(23-28)24-20-17-16-18-21-24/h6-7,9-10,16-18,20-21,25,28H,2-5,8,11-15,19,22-23H2,1H3,(H,27,29)/b7-6-,10-9-
InChIKeyBISINKDBTIRYPT-HZJYTTRNSA-N
XLogP6.65
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.62
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9Z,12Z)-N-(2-hydroxy-1-phenylethyl)octadeca-9,12-dienamide?
The IUPAC name of (9Z,12Z)-N-(2-hydroxy-1-phenylethyl)octadeca-9,12-dienamide (CID 162643233) is (9Z,12Z)-N-(2-hydroxy-1-phenylethyl)octadeca-9,12-dienamide.
What is the SMILES notation for (9Z,12Z)-N-(2-hydroxy-1-phenylethyl)octadeca-9,12-dienamide?
The canonical SMILES for (9Z,12Z)-N-(2-hydroxy-1-phenylethyl)octadeca-9,12-dienamide is CCCCC/C=C\C/C=C\CCCCCCCC(=O)NC(CO)c1ccccc1.
What is the InChIKey of (9Z,12Z)-N-(2-hydroxy-1-phenylethyl)octadeca-9,12-dienamide?
The InChIKey is BISINKDBTIRYPT-HZJYTTRNSA-N. The full InChI is InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)27-25(23-28)24-20-17-16-18-21-24/h6-7,9-10,16-18,20-21,25,28H,2-5,8,11-15,19,22-23H2,1H3,(H,27,29)/b7-6-,10-9-.
What are the key properties of (9Z,12Z)-N-(2-hydroxy-1-phenylethyl)octadeca-9,12-dienamide?
(9Z,12Z)-N-(2-hydroxy-1-phenylethyl)octadeca-9,12-dienamide has a molecular weight of 399.62 g/mol, XLogP of 6.65, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-N-(2-hydroxy-1-phenylethyl)octadeca-9,12-dienamide is sourced from PubChem (CID 162643233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).