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

C26H47NO4 — CID 11761924

IUPACtert-butyl (4S)-4-[(E)-hexadec-4-enoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCCCCCCCCCC/C=C/CCC(=O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C26H47NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(28)22-21-30-26(5,6)27(22)24(29)31-25(2,3)4/h17-18,22H,7-16,19-21H2,1-6H3/b18-17+/t22-/m0/s1
InChIKeyYGXLSCKJVBWCTI-ZJIOXEHGSA-N
MW437.67 g/mol
LogP7.18
Rot. Bonds14

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

tert-butyl (4S)-4-[(E)-hexadec-4-enoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 11761924) has the molecular formula C26H47NO4 and a molecular weight of 437.67 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(E)-hexadec-4-enoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(E)-hexadec-4-enoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID11761924
Molecular FormulaC26H47NO4
Molecular Weight437.67 g/mol
Exact Mass437.35
IUPAC Nametert-butyl (4S)-4-[(E)-hexadec-4-enoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCCCCCCCCCC/C=C/CCC(=O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C26H47NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(28)22-21-30-26(5,6)27(22)24(29)31-25(2,3)4/h17-18,22H,7-16,19-21H2,1-6H3/b18-17+/t22-/m0/s1
InChIKeyYGXLSCKJVBWCTI-ZJIOXEHGSA-N
XLogP7.18
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.67
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (4S)-4-[(E)-hexadec-4-enoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(E)-hexadec-4-enoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 11761924) is tert-butyl (4S)-4-[(E)-hexadec-4-enoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(E)-hexadec-4-enoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(E)-hexadec-4-enoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCCCCCCCCCC/C=C/CCC(=O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(E)-hexadec-4-enoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is YGXLSCKJVBWCTI-ZJIOXEHGSA-N. The full InChI is InChI=1S/C26H47NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(28)22-21-30-26(5,6)27(22)24(29)31-25(2,3)4/h17-18,22H,7-16,19-21H2,1-6H3/b18-17+/t22-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(E)-hexadec-4-enoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(E)-hexadec-4-enoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 437.67 g/mol, XLogP of 7.18, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(E)-hexadec-4-enoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11761924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).