[4-(hydroxymethyl)oxetan-2-yl]methyl N-octadecylcarbamate

C24H47NO4 — CID 21463379

IUPAC[4-(hydroxymethyl)oxetan-2-yl]methyl N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC1CC(CO)O1
InChIInChI=1S/C24H47NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-24(27)28-21-23-19-22(20-26)29-23/h22-23,26H,2-21H2,1H3,(H,25,27)
InChIKeyCBNGNBPHXGMXGN-UHFFFAOYSA-N
MW413.64 g/mol
LogP6.12
Rot. Bonds20

About [4-(hydroxymethyl)oxetan-2-yl]methyl N-octadecylcarbamate

[4-(hydroxymethyl)oxetan-2-yl]methyl N-octadecylcarbamate (PubChem CID 21463379) has the molecular formula C24H47NO4 and a molecular weight of 413.64 g/mol. Its IUPAC name is [4-(hydroxymethyl)oxetan-2-yl]methyl N-octadecylcarbamate.

Molecular Properties

Compound Name[4-(hydroxymethyl)oxetan-2-yl]methyl N-octadecylcarbamate
PubChem CID21463379
Molecular FormulaC24H47NO4
Molecular Weight413.64 g/mol
Exact Mass413.35
IUPAC Name[4-(hydroxymethyl)oxetan-2-yl]methyl N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC1CC(CO)O1
InChIInChI=1S/C24H47NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-24(27)28-21-23-19-22(20-26)29-23/h22-23,26H,2-21H2,1H3,(H,25,27)
InChIKeyCBNGNBPHXGMXGN-UHFFFAOYSA-N
XLogP6.12
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.64
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

oxiran-2-ylmethyl N-decylcarbamate
CID 102421283
2-hydroxyethyl N-heptylcarbamate
CID 124705283
propyl N-octylcarbamate
CID 18951449
propyl N-nonylcarbamate
CID 91709550
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
undecyl N-octylcarbamate
CID 168918698
hexyl N-tetradecylcarbamate
CID 91739120
chloromethyl N-decylcarbamate
CID 177224854
azane;octyl N-octylcarbamate
CID 175531380
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-heptylcarbamate
CID 98140406
N-hexyl-3-hydroxy-2-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide
CID 145183090
methyl N-nonylcarbamate
CID 5102101

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)oxetan-2-yl]methyl N-octadecylcarbamate?
The IUPAC name of [4-(hydroxymethyl)oxetan-2-yl]methyl N-octadecylcarbamate (CID 21463379) is [4-(hydroxymethyl)oxetan-2-yl]methyl N-octadecylcarbamate.
What is the SMILES notation for [4-(hydroxymethyl)oxetan-2-yl]methyl N-octadecylcarbamate?
The canonical SMILES for [4-(hydroxymethyl)oxetan-2-yl]methyl N-octadecylcarbamate is CCCCCCCCCCCCCCCCCCNC(=O)OCC1CC(CO)O1.
What is the InChIKey of [4-(hydroxymethyl)oxetan-2-yl]methyl N-octadecylcarbamate?
The InChIKey is CBNGNBPHXGMXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-24(27)28-21-23-19-22(20-26)29-23/h22-23,26H,2-21H2,1H3,(H,25,27).
What are the key properties of [4-(hydroxymethyl)oxetan-2-yl]methyl N-octadecylcarbamate?
[4-(hydroxymethyl)oxetan-2-yl]methyl N-octadecylcarbamate has a molecular weight of 413.64 g/mol, XLogP of 6.12, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)oxetan-2-yl]methyl N-octadecylcarbamate is sourced from PubChem (CID 21463379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).