(Z)-N-[(3R)-3-amino-4-hydroxy-2-methylbutyl]octadec-9-enamide

C23H46N2O2 — CID 118235409

IUPAC(Z)-N-[(3R)-3-amino-4-hydroxy-2-methylbutyl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCC(C)[C@@H](N)CO
InChIInChI=1S/C23H46N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)25-19-21(2)22(24)20-26/h10-11,21-22,26H,3-9,12-20,24H2,1-2H3,(H,25,27)/b11-10-/t21?,22-/m0/s1
InChIKeyNRUFBQYRFGETFH-KWVLFGTJSA-N
MW382.63 g/mol
LogP5.10
Rot. Bonds19

About (Z)-N-[(3R)-3-amino-4-hydroxy-2-methylbutyl]octadec-9-enamide

(Z)-N-[(3R)-3-amino-4-hydroxy-2-methylbutyl]octadec-9-enamide (PubChem CID 118235409) has the molecular formula C23H46N2O2 and a molecular weight of 382.63 g/mol. Its IUPAC name is (Z)-N-[(3R)-3-amino-4-hydroxy-2-methylbutyl]octadec-9-enamide.

Molecular Properties

Compound Name(Z)-N-[(3R)-3-amino-4-hydroxy-2-methylbutyl]octadec-9-enamide
PubChem CID118235409
Molecular FormulaC23H46N2O2
Molecular Weight382.63 g/mol
Exact Mass382.36
IUPAC Name(Z)-N-[(3R)-3-amino-4-hydroxy-2-methylbutyl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCC(C)[C@@H](N)CO
InChIInChI=1S/C23H46N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)25-19-21(2)22(24)20-26/h10-11,21-22,26H,3-9,12-20,24H2,1-2H3,(H,25,27)/b11-10-/t21?,22-/m0/s1
InChIKeyNRUFBQYRFGETFH-KWVLFGTJSA-N
XLogP5.10
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.63
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-(2,3-dihydroxypropyl)docos-13-enamide
CID 53321377
N-[(Z,2S)-2-hydroxyheptadec-3-enyl]hexadecanamide
CID 172946526
N-(2-aminopropyl)octadecanamide
CID 86003506
(Z)-N-ethyldocos-13-enamide;(Z)-octadec-9-enamide
CID 175513367
(Z)-N-(aminomethyl)docos-13-enamide
CID 139970959
N-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]octadecanamide
CID 58048841
N-[2-[[(E)-octadec-9-enoyl]amino]ethyl]octadecanamide
CID 172898525
(Z)-N-[(2R)-1-hydroxypropan-2-yl]docos-13-enamide
CID 53318751
N-(1-hydroxypropan-2-yl)tetracos-15-enamide
CID 173265118
(E)-N-[(2S)-1-hydroxypropan-2-yl]octadec-9-enamide
CID 66509136
(9Z,12Z)-N-(3-amino-2-hydroxypropyl)octadeca-9,12-dienamide
CID 135070978
N,N'-bis(2-hydroxypropyl)octadec-9-enediamide
CID 76514668

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(3R)-3-amino-4-hydroxy-2-methylbutyl]octadec-9-enamide?
The IUPAC name of (Z)-N-[(3R)-3-amino-4-hydroxy-2-methylbutyl]octadec-9-enamide (CID 118235409) is (Z)-N-[(3R)-3-amino-4-hydroxy-2-methylbutyl]octadec-9-enamide.
What is the SMILES notation for (Z)-N-[(3R)-3-amino-4-hydroxy-2-methylbutyl]octadec-9-enamide?
The canonical SMILES for (Z)-N-[(3R)-3-amino-4-hydroxy-2-methylbutyl]octadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)NCC(C)[C@@H](N)CO.
What is the InChIKey of (Z)-N-[(3R)-3-amino-4-hydroxy-2-methylbutyl]octadec-9-enamide?
The InChIKey is NRUFBQYRFGETFH-KWVLFGTJSA-N. The full InChI is InChI=1S/C23H46N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)25-19-21(2)22(24)20-26/h10-11,21-22,26H,3-9,12-20,24H2,1-2H3,(H,25,27)/b11-10-/t21?,22-/m0/s1.
What are the key properties of (Z)-N-[(3R)-3-amino-4-hydroxy-2-methylbutyl]octadec-9-enamide?
(Z)-N-[(3R)-3-amino-4-hydroxy-2-methylbutyl]octadec-9-enamide has a molecular weight of 382.63 g/mol, XLogP of 5.10, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(3R)-3-amino-4-hydroxy-2-methylbutyl]octadec-9-enamide is sourced from PubChem (CID 118235409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).