N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]octadecanamide

C23H47NO3 — CID 3015603

IUPACN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(CC)(CO)CO
InChIInChI=1S/C23H47NO3/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/h25-26H,3-21H2,1-2H3,(H,24,27)
InChIKeyCJKRJNJNOZRVKU-UHFFFAOYSA-N
MW385.63 g/mol
LogP5.50
Rot. Bonds20

About N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]octadecanamide

N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]octadecanamide (PubChem CID 3015603) has the molecular formula C23H47NO3 and a molecular weight of 385.63 g/mol. Its IUPAC name is N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]octadecanamide.

Molecular Properties

Compound NameN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]octadecanamide
PubChem CID3015603
Molecular FormulaC23H47NO3
Molecular Weight385.63 g/mol
Exact Mass385.36
IUPAC NameN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(CC)(CO)CO
InChIInChI=1S/C23H47NO3/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/h25-26H,3-21H2,1-2H3,(H,24,27)
InChIKeyCJKRJNJNOZRVKU-UHFFFAOYSA-N
XLogP5.50
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.63
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]octadecanamide?
The IUPAC name of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]octadecanamide (CID 3015603) is N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]octadecanamide.
What is the SMILES notation for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]octadecanamide?
The canonical SMILES for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)NC(CC)(CO)CO.
What is the InChIKey of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]octadecanamide?
The InChIKey is CJKRJNJNOZRVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47NO3/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/h25-26H,3-21H2,1-2H3,(H,24,27).
What are the key properties of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]octadecanamide?
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]octadecanamide has a molecular weight of 385.63 g/mol, XLogP of 5.50, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]octadecanamide is sourced from PubChem (CID 3015603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).