tert-butyl (4S)-2,2-dimethyl-4-(16-oxohexadec-2-enyl)-1,3-oxazolidine-3-carboxylate

C26H47NO4 — CID 90422030

IUPACtert-butyl (4S)-2,2-dimethyl-4-(16-oxohexadec-2-enyl)-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CC=CCCCCCCCCCCCCC=O)COC1(C)C
InChIInChI=1S/C26H47NO4/c1-25(2,3)31-24(29)27-23(22-30-26(27,4)5)20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-28/h16,18,21,23H,6-15,17,19-20,22H2,1-5H3/t23-/m0/s1
InChIKeyALDRFJVDQCNQFB-QHCPKHFHSA-N
MW437.67 g/mol
LogP7.18
Rot. Bonds15

About tert-butyl (4S)-2,2-dimethyl-4-(16-oxohexadec-2-enyl)-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-2,2-dimethyl-4-(16-oxohexadec-2-enyl)-1,3-oxazolidine-3-carboxylate (PubChem CID 90422030) has the molecular formula C26H47NO4 and a molecular weight of 437.67 g/mol. Its IUPAC name is tert-butyl (4S)-2,2-dimethyl-4-(16-oxohexadec-2-enyl)-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-2,2-dimethyl-4-(16-oxohexadec-2-enyl)-1,3-oxazolidine-3-carboxylate
PubChem CID90422030
Molecular FormulaC26H47NO4
Molecular Weight437.67 g/mol
Exact Mass437.35
IUPAC Nametert-butyl (4S)-2,2-dimethyl-4-(16-oxohexadec-2-enyl)-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CC=CCCCCCCCCCCCCC=O)COC1(C)C
InChIInChI=1S/C26H47NO4/c1-25(2,3)31-24(29)27-23(22-30-26(27,4)5)20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-28/h16,18,21,23H,6-15,17,19-20,22H2,1-5H3/t23-/m0/s1
InChIKeyALDRFJVDQCNQFB-QHCPKHFHSA-N
XLogP7.18
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
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': 'aldehyde', 'substructure': 'N/A'}, {'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)-2,2-dimethyl-4-(16-oxohexadec-2-enyl)-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-(16-oxohexadec-2-enyl)-1,3-oxazolidine-3-carboxylate (CID 90422030) is tert-butyl (4S)-2,2-dimethyl-4-(16-oxohexadec-2-enyl)-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-2,2-dimethyl-4-(16-oxohexadec-2-enyl)-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-2,2-dimethyl-4-(16-oxohexadec-2-enyl)-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](CC=CCCCCCCCCCCCCC=O)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-2,2-dimethyl-4-(16-oxohexadec-2-enyl)-1,3-oxazolidine-3-carboxylate?
The InChIKey is ALDRFJVDQCNQFB-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H47NO4/c1-25(2,3)31-24(29)27-23(22-30-26(27,4)5)20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-28/h16,18,21,23H,6-15,17,19-20,22H2,1-5H3/t23-/m0/s1.
What are the key properties of tert-butyl (4S)-2,2-dimethyl-4-(16-oxohexadec-2-enyl)-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-2,2-dimethyl-4-(16-oxohexadec-2-enyl)-1,3-oxazolidine-3-carboxylate has a molecular weight of 437.67 g/mol, XLogP of 7.18, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-2,2-dimethyl-4-(16-oxohexadec-2-enyl)-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 90422030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).