(Z,12R)-12-hydroxy-N-[2-(2-hydroxyethylamino)ethyl]octadec-9-enamide

C22H44N2O3 — CID 6437032

IUPAC(Z,12R)-12-hydroxy-N-[2-(2-hydroxyethylamino)ethyl]octadec-9-enamide
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)NCCNCCO
InChIInChI=1S/C22H44N2O3/c1-2-3-4-11-14-21(26)15-12-9-7-5-6-8-10-13-16-22(27)24-18-17-23-19-20-25/h9,12,21,23,25-26H,2-8,10-11,13-20H2,1H3,(H,24,27)/b12-9-/t21-/m1/s1
InChIKeyMXWVBGZSOBZROQ-ZDKIGPTLSA-N
MW384.61 g/mol
LogP3.69
Rot. Bonds20

About (Z,12R)-12-hydroxy-N-[2-(2-hydroxyethylamino)ethyl]octadec-9-enamide

(Z,12R)-12-hydroxy-N-[2-(2-hydroxyethylamino)ethyl]octadec-9-enamide (PubChem CID 6437032) has the molecular formula C22H44N2O3 and a molecular weight of 384.61 g/mol. Its IUPAC name is (Z,12R)-12-hydroxy-N-[2-(2-hydroxyethylamino)ethyl]octadec-9-enamide.

Molecular Properties

Compound Name(Z,12R)-12-hydroxy-N-[2-(2-hydroxyethylamino)ethyl]octadec-9-enamide
PubChem CID6437032
Molecular FormulaC22H44N2O3
Molecular Weight384.61 g/mol
Exact Mass384.34
IUPAC Name(Z,12R)-12-hydroxy-N-[2-(2-hydroxyethylamino)ethyl]octadec-9-enamide
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)NCCNCCO
InChIInChI=1S/C22H44N2O3/c1-2-3-4-11-14-21(26)15-12-9-7-5-6-8-10-13-16-22(27)24-18-17-23-19-20-25/h9,12,21,23,25-26H,2-8,10-11,13-20H2,1H3,(H,24,27)/b12-9-/t21-/m1/s1
InChIKeyMXWVBGZSOBZROQ-ZDKIGPTLSA-N
XLogP3.69
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.61
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 (Z,12R)-12-hydroxy-N-[2-(2-hydroxyethylamino)ethyl]octadec-9-enamide?
The IUPAC name of (Z,12R)-12-hydroxy-N-[2-(2-hydroxyethylamino)ethyl]octadec-9-enamide (CID 6437032) is (Z,12R)-12-hydroxy-N-[2-(2-hydroxyethylamino)ethyl]octadec-9-enamide.
What is the SMILES notation for (Z,12R)-12-hydroxy-N-[2-(2-hydroxyethylamino)ethyl]octadec-9-enamide?
The canonical SMILES for (Z,12R)-12-hydroxy-N-[2-(2-hydroxyethylamino)ethyl]octadec-9-enamide is CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)NCCNCCO.
What is the InChIKey of (Z,12R)-12-hydroxy-N-[2-(2-hydroxyethylamino)ethyl]octadec-9-enamide?
The InChIKey is MXWVBGZSOBZROQ-ZDKIGPTLSA-N. The full InChI is InChI=1S/C22H44N2O3/c1-2-3-4-11-14-21(26)15-12-9-7-5-6-8-10-13-16-22(27)24-18-17-23-19-20-25/h9,12,21,23,25-26H,2-8,10-11,13-20H2,1H3,(H,24,27)/b12-9-/t21-/m1/s1.
What are the key properties of (Z,12R)-12-hydroxy-N-[2-(2-hydroxyethylamino)ethyl]octadec-9-enamide?
(Z,12R)-12-hydroxy-N-[2-(2-hydroxyethylamino)ethyl]octadec-9-enamide has a molecular weight of 384.61 g/mol, XLogP of 3.69, 20 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,12R)-12-hydroxy-N-[2-(2-hydroxyethylamino)ethyl]octadec-9-enamide is sourced from PubChem (CID 6437032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).