tert-butyl (4R)-4-[(E)-hexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C26H49NO3 — CID 10788424

IUPACtert-butyl (4R)-4-[(E)-hexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCCCCCCCCCCCC/C=C/C[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C26H49NO3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-22-29-26(5,6)27(23)24(28)30-25(2,3)4/h19-20,23H,7-18,21-22H2,1-6H3/b20-19+/t23-/m1/s1
InChIKeyXCWOPZAHBYUFPN-IESBNPPRSA-N
MW423.68 g/mol
LogP8.01
Rot. Bonds14

About tert-butyl (4R)-4-[(E)-hexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R)-4-[(E)-hexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 10788424) has the molecular formula C26H49NO3 and a molecular weight of 423.68 g/mol. Its IUPAC name is tert-butyl (4R)-4-[(E)-hexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[(E)-hexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID10788424
Molecular FormulaC26H49NO3
Molecular Weight423.68 g/mol
Exact Mass423.37
IUPAC Nametert-butyl (4R)-4-[(E)-hexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCCCCCCCCCCCC/C=C/C[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C26H49NO3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-22-29-26(5,6)27(23)24(28)30-25(2,3)4/h19-20,23H,7-18,21-22H2,1-6H3/b20-19+/t23-/m1/s1
InChIKeyXCWOPZAHBYUFPN-IESBNPPRSA-N
XLogP8.01
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.68
LogP ≤ 58.01
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[(E)-hexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[(E)-hexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 10788424) is tert-butyl (4R)-4-[(E)-hexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[(E)-hexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[(E)-hexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCCCCCCCCCCCC/C=C/C[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R)-4-[(E)-hexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is XCWOPZAHBYUFPN-IESBNPPRSA-N. The full InChI is InChI=1S/C26H49NO3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-22-29-26(5,6)27(23)24(28)30-25(2,3)4/h19-20,23H,7-18,21-22H2,1-6H3/b20-19+/t23-/m1/s1.
What are the key properties of tert-butyl (4R)-4-[(E)-hexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-4-[(E)-hexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 423.68 g/mol, XLogP of 8.01, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[(E)-hexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 10788424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).