tert-butyl 4-(4-ethyl-3-hydroxy-7,7-dimethylnon-1-ynyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C23H41NO4 — CID 143929155

IUPACtert-butyl 4-(4-ethyl-3-hydroxy-7,7-dimethylnon-1-ynyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCC(CCC(C)(C)CC)C(O)C#CC1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H41NO4/c1-10-17(14-15-22(6,7)11-2)19(25)13-12-18-16-27-23(8,9)24(18)20(26)28-21(3,4)5/h17-19,25H,10-11,14-16H2,1-9H3
InChIKeyPCQBOGVKAKJDFC-UHFFFAOYSA-N
MW395.58 g/mol
LogP4.97
Rot. Bonds6

About tert-butyl 4-(4-ethyl-3-hydroxy-7,7-dimethylnon-1-ynyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl 4-(4-ethyl-3-hydroxy-7,7-dimethylnon-1-ynyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 143929155) has the molecular formula C23H41NO4 and a molecular weight of 395.58 g/mol. Its IUPAC name is tert-butyl 4-(4-ethyl-3-hydroxy-7,7-dimethylnon-1-ynyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-ethyl-3-hydroxy-7,7-dimethylnon-1-ynyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID143929155
Molecular FormulaC23H41NO4
Molecular Weight395.58 g/mol
Exact Mass395.30
IUPAC Nametert-butyl 4-(4-ethyl-3-hydroxy-7,7-dimethylnon-1-ynyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCC(CCC(C)(C)CC)C(O)C#CC1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H41NO4/c1-10-17(14-15-22(6,7)11-2)19(25)13-12-18-16-27-23(8,9)24(18)20(26)28-21(3,4)5/h17-19,25H,10-11,14-16H2,1-9H3
InChIKeyPCQBOGVKAKJDFC-UHFFFAOYSA-N
XLogP4.97
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.58
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(4-ethyl-3-hydroxy-7,7-dimethylnon-1-ynyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

tert-butyl (4R)-4-[2-[tert-butyl(dimethyl)silyl]ethynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 102489137
tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11449120
tert-butyl (4S)-4-[(2S)-2-hydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 59173161
tert-butyl (4R)-2,2-dimethyl-4-oxycyano-1,3-oxazolidine-3-carboxylate
CID 14933960
tert-butyl (4S)-4-[(S)-cyano(hydroxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11065036
tert-butyl 4-[(2S)-2-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 118469598
tert-butyl (4S)-4-[(1R,2R)-1,2-dihydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11004992
tert-butyl (4S)-4-[(1R)-1-fluorodec-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10784422
tert-butyl (4S)-4-[(2S)-3,3-difluoro-2-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 118422566
tert-butyl (4S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-1,3-oxazolidine-3-carboxylate
CID 11042946
[[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-trifluoroboranuide
CID 135003670
tert-butyl (4S)-4-(ethylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 23650636

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-ethyl-3-hydroxy-7,7-dimethylnon-1-ynyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-(4-ethyl-3-hydroxy-7,7-dimethylnon-1-ynyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 143929155) is tert-butyl 4-(4-ethyl-3-hydroxy-7,7-dimethylnon-1-ynyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-ethyl-3-hydroxy-7,7-dimethylnon-1-ynyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-(4-ethyl-3-hydroxy-7,7-dimethylnon-1-ynyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCC(CCC(C)(C)CC)C(O)C#CC1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(4-ethyl-3-hydroxy-7,7-dimethylnon-1-ynyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is PCQBOGVKAKJDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41NO4/c1-10-17(14-15-22(6,7)11-2)19(25)13-12-18-16-27-23(8,9)24(18)20(26)28-21(3,4)5/h17-19,25H,10-11,14-16H2,1-9H3.
What are the key properties of tert-butyl 4-(4-ethyl-3-hydroxy-7,7-dimethylnon-1-ynyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl 4-(4-ethyl-3-hydroxy-7,7-dimethylnon-1-ynyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 395.58 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-ethyl-3-hydroxy-7,7-dimethylnon-1-ynyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 143929155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).