tert-butyl 2-ethyl-2-octatriacontan-8-ylazetidine-1-carboxylate

C48H95NO2 — CID 175503101

IUPACtert-butyl 2-ethyl-2-octatriacontan-8-ylazetidine-1-carboxylate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCC)C1(CC)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C48H95NO2/c1-7-10-12-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-45(41-39-37-13-11-8-2)48(9-3)43-44-49(48)46(50)51-47(4,5)6/h45H,7-44H2,1-6H3
InChIKeyHCMNPRVLUIDOON-UHFFFAOYSA-N
MW718.29 g/mol
LogP17.09
Rot. Bonds37

About tert-butyl 2-ethyl-2-octatriacontan-8-ylazetidine-1-carboxylate

tert-butyl 2-ethyl-2-octatriacontan-8-ylazetidine-1-carboxylate (PubChem CID 175503101) has the molecular formula C48H95NO2 and a molecular weight of 718.29 g/mol. Its IUPAC name is tert-butyl 2-ethyl-2-octatriacontan-8-ylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-ethyl-2-octatriacontan-8-ylazetidine-1-carboxylate
PubChem CID175503101
Molecular FormulaC48H95NO2
Molecular Weight718.29 g/mol
Exact Mass717.74
IUPAC Nametert-butyl 2-ethyl-2-octatriacontan-8-ylazetidine-1-carboxylate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCC)C1(CC)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C48H95NO2/c1-7-10-12-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-45(41-39-37-13-11-8-2)48(9-3)43-44-49(48)46(50)51-47(4,5)6/h45H,7-44H2,1-6H3
InChIKeyHCMNPRVLUIDOON-UHFFFAOYSA-N
XLogP17.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.29
LogP ≤ 517.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethyl-2-octatriacontan-8-ylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 2-ethyl-2-octatriacontan-8-ylazetidine-1-carboxylate (CID 175503101) is tert-butyl 2-ethyl-2-octatriacontan-8-ylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-ethyl-2-octatriacontan-8-ylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-ethyl-2-octatriacontan-8-ylazetidine-1-carboxylate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCC)C1(CC)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-ethyl-2-octatriacontan-8-ylazetidine-1-carboxylate?
The InChIKey is HCMNPRVLUIDOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H95NO2/c1-7-10-12-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-45(41-39-37-13-11-8-2)48(9-3)43-44-49(48)46(50)51-47(4,5)6/h45H,7-44H2,1-6H3.
What are the key properties of tert-butyl 2-ethyl-2-octatriacontan-8-ylazetidine-1-carboxylate?
tert-butyl 2-ethyl-2-octatriacontan-8-ylazetidine-1-carboxylate has a molecular weight of 718.29 g/mol, XLogP of 17.09, 37 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethyl-2-octatriacontan-8-ylazetidine-1-carboxylate is sourced from PubChem (CID 175503101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).