tert-butyl 4-(1-hydroxyhexadec-2-ynyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C26H47NO4 — CID 14016127

IUPACtert-butyl 4-(1-hydroxyhexadec-2-ynyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCCCCCCCCCCCCC#CC(O)C1COC(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/h22-23,28H,7-18,21H2,1-6H3
InChIKeyJKAJAOBVDVKBPE-UHFFFAOYSA-N
MW437.67 g/mol
LogP6.42
Rot. Bonds12

About tert-butyl 4-(1-hydroxyhexadec-2-ynyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl 4-(1-hydroxyhexadec-2-ynyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 14016127) has the molecular formula C26H47NO4 and a molecular weight of 437.67 g/mol. Its IUPAC name is tert-butyl 4-(1-hydroxyhexadec-2-ynyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-hydroxyhexadec-2-ynyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID14016127
Molecular FormulaC26H47NO4
Molecular Weight437.67 g/mol
Exact Mass437.35
IUPAC Nametert-butyl 4-(1-hydroxyhexadec-2-ynyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCCCCCCCCCCCCC#CC(O)C1COC(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/h22-23,28H,7-18,21H2,1-6H3
InChIKeyJKAJAOBVDVKBPE-UHFFFAOYSA-N
XLogP6.42
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.67
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-hydroxyhexadec-2-ynyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-(1-hydroxyhexadec-2-ynyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 14016127) is tert-butyl 4-(1-hydroxyhexadec-2-ynyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-hydroxyhexadec-2-ynyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-(1-hydroxyhexadec-2-ynyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCCCCCCCCCCCCC#CC(O)C1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(1-hydroxyhexadec-2-ynyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is JKAJAOBVDVKBPE-UHFFFAOYSA-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/h22-23,28H,7-18,21H2,1-6H3.
What are the key properties of tert-butyl 4-(1-hydroxyhexadec-2-ynyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl 4-(1-hydroxyhexadec-2-ynyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 437.67 g/mol, XLogP of 6.42, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-hydroxyhexadec-2-ynyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 14016127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).