tert-butyl N-(1-hydroxyhexadecan-2-yl)carbamate

C21H43NO3 — CID 15673748

IUPACtert-butyl N-(1-hydroxyhexadecan-2-yl)carbamate
SMILESCCCCCCCCCCCCCCC(CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H43NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19(18-23)22-20(24)25-21(2,3)4/h19,23H,5-18H2,1-4H3,(H,22,24)
InChIKeyQJPTYDGYJHVVEW-UHFFFAOYSA-N
MW357.58 g/mol
LogP5.96
Rot. Bonds15

About tert-butyl N-(1-hydroxyhexadecan-2-yl)carbamate

tert-butyl N-(1-hydroxyhexadecan-2-yl)carbamate (PubChem CID 15673748) has the molecular formula C21H43NO3 and a molecular weight of 357.58 g/mol. Its IUPAC name is tert-butyl N-(1-hydroxyhexadecan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-hydroxyhexadecan-2-yl)carbamate
PubChem CID15673748
Molecular FormulaC21H43NO3
Molecular Weight357.58 g/mol
Exact Mass357.32
IUPAC Nametert-butyl N-(1-hydroxyhexadecan-2-yl)carbamate
SMILESCCCCCCCCCCCCCCC(CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H43NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19(18-23)22-20(24)25-21(2,3)4/h19,23H,5-18H2,1-4H3,(H,22,24)
InChIKeyQJPTYDGYJHVVEW-UHFFFAOYSA-N
XLogP5.96
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.58
LogP ≤ 55.96
H-Bond Donors ≤ 52
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 tert-butyl N-(1-hydroxyhexadecan-2-yl)carbamate?
The IUPAC name of tert-butyl N-(1-hydroxyhexadecan-2-yl)carbamate (CID 15673748) is tert-butyl N-(1-hydroxyhexadecan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-hydroxyhexadecan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-hydroxyhexadecan-2-yl)carbamate is CCCCCCCCCCCCCCC(CO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(1-hydroxyhexadecan-2-yl)carbamate?
The InChIKey is QJPTYDGYJHVVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19(18-23)22-20(24)25-21(2,3)4/h19,23H,5-18H2,1-4H3,(H,22,24).
What are the key properties of tert-butyl N-(1-hydroxyhexadecan-2-yl)carbamate?
tert-butyl N-(1-hydroxyhexadecan-2-yl)carbamate has a molecular weight of 357.58 g/mol, XLogP of 5.96, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-hydroxyhexadecan-2-yl)carbamate is sourced from PubChem (CID 15673748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).