(E)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]octadec-9-enamide

C23H45NO3 — CID 21298060

IUPAC(E)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]octadec-9-enamide
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)NC(CC)(CO)CO
InChIInChI=1S/C23H45NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(27)24-23(4-2,20-25)21-26/h11-12,25-26H,3-10,13-21H2,1-2H3,(H,24,27)/b12-11+
InChIKeySWIDIEIRJNXXBY-VAWYXSNFSA-N
MW383.62 g/mol
LogP5.27
Rot. Bonds19

About (E)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]octadec-9-enamide

(E)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]octadec-9-enamide (PubChem CID 21298060) has the molecular formula C23H45NO3 and a molecular weight of 383.62 g/mol. Its IUPAC name is (E)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]octadec-9-enamide.

Molecular Properties

Compound Name(E)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]octadec-9-enamide
PubChem CID21298060
Molecular FormulaC23H45NO3
Molecular Weight383.62 g/mol
Exact Mass383.34
IUPAC Name(E)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]octadec-9-enamide
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)NC(CC)(CO)CO
InChIInChI=1S/C23H45NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(27)24-23(4-2,20-25)21-26/h11-12,25-26H,3-10,13-21H2,1-2H3,(H,24,27)/b12-11+
InChIKeySWIDIEIRJNXXBY-VAWYXSNFSA-N
XLogP5.27
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.62
LogP ≤ 55.27
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

N-(1,1-dimethyl-2-hydroxy-ethyl) arachidonoyl amine
CID 5283404
Oleoyl-valinol
CID 44201124
(Z)-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]octadec-9-enamide
CID 44218907
Dimethyl oleoyl glycine
CID 5355319
9-Octadecenamide, N-(2-hydroxy-1,1-bis(hydroxymethyl)ethyl)-, (Z)-
CID 6453844
AM-3102
CID 10569111
(S)-N-(1-Hydroxypropan-2-yl)oleamide
CID 24849006
n-Oleoyl serinol
CID 44183838
(E)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]octadec-9-enamide
CID 71583469
(E)-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]octadec-9-enamide
CID 71583470
(9Z,12Z)-N-[(2R)-1-hydroxypropan-2-yl]octadeca-9,12-dienamide
CID 10712001
N-((S)-1-hydroxypropan-2-yl)octadeca-9Z,12Z-dienamide
CID 44383295

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]octadec-9-enamide?
The IUPAC name of (E)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]octadec-9-enamide (CID 21298060) is (E)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]octadec-9-enamide.
What is the SMILES notation for (E)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]octadec-9-enamide?
The canonical SMILES for (E)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]octadec-9-enamide is CCCCCCCC/C=C/CCCCCCCC(=O)NC(CC)(CO)CO.
What is the InChIKey of (E)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]octadec-9-enamide?
The InChIKey is SWIDIEIRJNXXBY-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H45NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(27)24-23(4-2,20-25)21-26/h11-12,25-26H,3-10,13-21H2,1-2H3,(H,24,27)/b12-11+.
What are the key properties of (E)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]octadec-9-enamide?
(E)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]octadec-9-enamide has a molecular weight of 383.62 g/mol, XLogP of 5.27, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]octadec-9-enamide is sourced from PubChem (CID 21298060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).