1-(azetidin-1-yl)-2-tert-butyl-7,7-dimethyloctan-1-one;2-tert-butyl-1-(3,3-dimethylazetidin-1-yl)-7,7-dimethyloctan-1-one;bis(2-tert-butyl-7,7-dimethyl-1-(3-methylazetidin-1-yl)octan-1-one);2-tert-butyl-7,7-dimethyl-N-(oxetan-3-yl)octanamide;2-tert-butyl-1-(3-hydroxyazetidin-1-yl)-7,7-dimethyloctan-1-one;2-tert-butyl-1-(3-hydroxy-3-methylazetidin-1-yl)-7,7-dimethyloctan-1-one;2-methylidene-4-(2,2,8,8-tetramethylnonan-3-yl)-3H-1,3-thiazole;oxetan-3-yl 2-tert-butyl-7,7-dimethyloctanoate

C158H304N8O13S — CID 161042131

IUPAC1-(azetidin-1-yl)-2-tert-butyl-7,7-dimethyloctan-1-one;2-tert-butyl-1-(3,3-dimethylazetidin-1-yl)-7,7-dimethyloctan-1-one;bis(2-tert-butyl-7,7-dimethyl-1-(3-methylazetidin-1-yl)octan-1-one);2-tert-butyl-7,7-dimethyl-N-(oxetan-3-yl)octanamide;2-tert-butyl-1-(3-hydroxyazetidin-1-yl)-7,7-dimethyloctan-1-one;2-tert-butyl-1-(3-hydroxy-3-methylazetidin-1-yl)-7,7-dimethyloctan-1-one;2-methylidene-4-(2,2,8,8-tetramethylnonan-3-yl)-3H-1,3-thiazole;oxetan-3-yl 2-tert-butyl-7,7-dimethyloctanoate
SMILESC=C1NC(C(CCCCC(C)(C)C)C(C)(C)C)=CS1.CC(C)(C)CCCCC(C(=O)N1CC(C)(C)C1)C(C)(C)C.CC(C)(C)CCCCC(C(=O)N1CC(C)(O)C1)C(C)(C)C.CC(C)(C)CCCCC(C(=O)N1CC(O)C1)C(C)(C)C.CC(C)(C)CCCCC(C(=O)N1CCC1)C(C)(C)C.CC(C)(C)CCCCC(C(=O)NC1COC1)C(C)(C)C.CC(C)(C)CCCCC(C(=O)OC1COC1)C(C)(C)C.CC1CN(C(=O)C(CCCCC(C)(C)C)C(C)(C)C)C1.CC1CN(C(=O)C(CCCCC(C)(C)C)C(C)(C)C)C1
InChIInChI=1S/C19H37NO.C18H35NO2.2C18H35NO.2C17H33NO2.C17H33NO.C17H31NS.C17H32O3/c1-17(2,3)12-10-9-11-15(18(4,5)6)16(21)20-13-19(7,8)14-20;1-16(2,3)11-9-8-10-14(17(4,5)6)15(20)19-12-18(7,21)13-19;2*1-14-12-19(13-14)16(20)15(18(5,6)7)10-8-9-11-17(2,3)4;1-16(2,3)10-8-7-9-14(17(4,5)6)15(19)18-13-11-20-12-13;1-16(2,3)10-8-7-9-14(17(4,5)6)15(20)18-11-13(19)12-18;1-16(2,3)11-8-7-10-14(17(4,5)6)15(19)18-12-9-13-18;1-13-18-15(12-19-13)14(17(5,6)7)10-8-9-11-16(2,3)4;1-16(2,3)10-8-7-9-14(17(4,5)6)15(18)20-13-11-19-12-13/h15H,9-14H2,1-8H3;14,21H,8-13H2,1-7H3;2*14-15H,8-13H2,1-7H3;13-14H,7-12H2,1-6H3,(H,18,19);13-14,19H,7-12H2,1-6H3;14H,7-13H2,1-6H3;12,14,18H,1,8-11H2,2-7H3;13-14H,7-12H2,1-6H3
InChIKeyUBACBXXYCFVZAN-UHFFFAOYSA-N
MW2556.28 g/mol
LogP40.26
Rot. Bonds47

About 1-(azetidin-1-yl)-2-tert-butyl-7,7-dimethyloctan-1-one;2-tert-butyl-1-(3,3-dimethylazetidin-1-yl)-7,7-dimethyloctan-1-one;bis(2-tert-butyl-7,7-dimethyl-1-(3-methylazetidin-1-yl)octan-1-one);2-tert-butyl-7,7-dimethyl-N-(oxetan-3-yl)octanamide;2-tert-butyl-1-(3-hydroxyazetidin-1-yl)-7,7-dimethyloctan-1-one;2-tert-butyl-1-(3-hydroxy-3-methylazetidin-1-yl)-7,7-dimethyloctan-1-one;2-methylidene-4-(2,2,8,8-tetramethylnonan-3-yl)-3H-1,3-thiazole;oxetan-3-yl 2-tert-butyl-7,7-dimethyloctanoate

1-(azetidin-1-yl)-2-tert-butyl-7,7-dimethyloctan-1-one;2-tert-butyl-1-(3,3-dimethylazetidin-1-yl)-7,7-dimethyloctan-1-one;bis(2-tert-butyl-7,7-dimethyl-1-(3-methylazetidin-1-yl)octan-1-one);2-tert-butyl-7,7-dimethyl-N-(oxetan-3-yl)octanamide;2-tert-butyl-1-(3-hydroxyazetidin-1-yl)-7,7-dimethyloctan-1-one;2-tert-butyl-1-(3-hydroxy-3-methylazetidin-1-yl)-7,7-dimethyloctan-1-one;2-methylidene-4-(2,2,8,8-tetramethylnonan-3-yl)-3H-1,3-thiazole;oxetan-3-yl 2-tert-butyl-7,7-dimethyloctanoate (PubChem CID 161042131) has the molecular formula C158H304N8O13S and a molecular weight of 2556.28 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-2-tert-butyl-7,7-dimethyloctan-1-one;2-tert-butyl-1-(3,3-dimethylazetidin-1-yl)-7,7-dimethyloctan-1-one;bis(2-tert-butyl-7,7-dimethyl-1-(3-methylazetidin-1-yl)octan-1-one);2-tert-butyl-7,7-dimethyl-N-(oxetan-3-yl)octanamide;2-tert-butyl-1-(3-hydroxyazetidin-1-yl)-7,7-dimethyloctan-1-one;2-tert-butyl-1-(3-hydroxy-3-methylazetidin-1-yl)-7,7-dimethyloctan-1-one;2-methylidene-4-(2,2,8,8-tetramethylnonan-3-yl)-3H-1,3-thiazole;oxetan-3-yl 2-tert-butyl-7,7-dimethyloctanoate.

Molecular Properties

Compound Name1-(azetidin-1-yl)-2-tert-butyl-7,7-dimethyloctan-1-one;2-tert-butyl-1-(3,3-dimethylazetidin-1-yl)-7,7-dimethyloctan-1-one;bis(2-tert-butyl-7,7-dimethyl-1-(3-methylazetidin-1-yl)octan-1-one);2-tert-butyl-7,7-dimethyl-N-(oxetan-3-yl)octanamide;2-tert-butyl-1-(3-hydroxyazetidin-1-yl)-7,7-dimethyloctan-1-one;2-tert-butyl-1-(3-hydroxy-3-methylazetidin-1-yl)-7,7-dimethyloctan-1-one;2-methylidene-4-(2,2,8,8-tetramethylnonan-3-yl)-3H-1,3-thiazole;oxetan-3-yl 2-tert-butyl-7,7-dimethyloctanoate
PubChem CID161042131
Molecular FormulaC158H304N8O13S
Molecular Weight2556.28 g/mol
Exact Mass2554.31
IUPAC Name1-(azetidin-1-yl)-2-tert-butyl-7,7-dimethyloctan-1-one;2-tert-butyl-1-(3,3-dimethylazetidin-1-yl)-7,7-dimethyloctan-1-one;bis(2-tert-butyl-7,7-dimethyl-1-(3-methylazetidin-1-yl)octan-1-one);2-tert-butyl-7,7-dimethyl-N-(oxetan-3-yl)octanamide;2-tert-butyl-1-(3-hydroxyazetidin-1-yl)-7,7-dimethyloctan-1-one;2-tert-butyl-1-(3-hydroxy-3-methylazetidin-1-yl)-7,7-dimethyloctan-1-one;2-methylidene-4-(2,2,8,8-tetramethylnonan-3-yl)-3H-1,3-thiazole;oxetan-3-yl 2-tert-butyl-7,7-dimethyloctanoate
SMILESC=C1NC(C(CCCCC(C)(C)C)C(C)(C)C)=CS1.CC(C)(C)CCCCC(C(=O)N1CC(C)(C)C1)C(C)(C)C.CC(C)(C)CCCCC(C(=O)N1CC(C)(O)C1)C(C)(C)C.CC(C)(C)CCCCC(C(=O)N1CC(O)C1)C(C)(C)C.CC(C)(C)CCCCC(C(=O)N1CCC1)C(C)(C)C.CC(C)(C)CCCCC(C(=O)NC1COC1)C(C)(C)C.CC(C)(C)CCCCC(C(=O)OC1COC1)C(C)(C)C.CC1CN(C(=O)C(CCCCC(C)(C)C)C(C)(C)C)C1.CC1CN(C(=O)C(CCCCC(C)(C)C)C(C)(C)C)C1
InChIInChI=1S/C19H37NO.C18H35NO2.2C18H35NO.2C17H33NO2.C17H33NO.C17H31NS.C17H32O3/c1-17(2,3)12-10-9-11-15(18(4,5)6)16(21)20-13-19(7,8)14-20;1-16(2,3)11-9-8-10-14(17(4,5)6)15(20)19-12-18(7,21)13-19;2*1-14-12-19(13-14)16(20)15(18(5,6)7)10-8-9-11-17(2,3)4;1-16(2,3)10-8-7-9-14(17(4,5)6)15(19)18-13-11-20-12-13;1-16(2,3)10-8-7-9-14(17(4,5)6)15(20)18-11-13(19)12-18;1-16(2,3)11-8-7-10-14(17(4,5)6)15(19)18-12-9-13-18;1-13-18-15(12-19-13)14(17(5,6)7)10-8-9-11-16(2,3)4;1-16(2,3)10-8-7-9-14(17(4,5)6)15(18)20-13-11-19-12-13/h15H,9-14H2,1-8H3;14,21H,8-13H2,1-7H3;2*14-15H,8-13H2,1-7H3;13-14H,7-12H2,1-6H3,(H,18,19);13-14,19H,7-12H2,1-6H3;14H,7-13H2,1-6H3;12,14,18H,1,8-11H2,2-7H3;13-14H,7-12H2,1-6H3
InChIKeyUBACBXXYCFVZAN-UHFFFAOYSA-N
XLogP40.26
TPSA248.21 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds47
Heavy Atoms180
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002556.28
LogP ≤ 540.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-(azetidin-1-yl)-2-tert-butyl-7,7-dimethyloctan-1-one;2-tert-butyl-1-(3,3-dimethylazetidin-1-yl)-7,7-dimethyloctan-1-one;bis(2-tert-butyl-7,7-dimethyl-1-(3-methylazetidin-1-yl)octan-1-one);2-tert-butyl-7,7-dimethyl-N-(oxetan-3-yl)octanamide;2-tert-butyl-1-(3-hydroxyazetidin-1-yl)-7,7-dimethyloctan-1-one;2-tert-butyl-1-(3-hydroxy-3-methylazetidin-1-yl)-7,7-dimethyloctan-1-one;2-methylidene-4-(2,2,8,8-tetramethylnonan-3-yl)-3H-1,3-thiazole;oxetan-3-yl 2-tert-butyl-7,7-dimethyloctanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-2-tert-butyl-7,7-dimethyloctan-1-one;2-tert-butyl-1-(3,3-dimethylazetidin-1-yl)-7,7-dimethyloctan-1-one;bis(2-tert-butyl-7,7-dimethyl-1-(3-methylazetidin-1-yl)octan-1-one);2-tert-butyl-7,7-dimethyl-N-(oxetan-3-yl)octanamide;2-tert-butyl-1-(3-hydroxyazetidin-1-yl)-7,7-dimethyloctan-1-one;2-tert-butyl-1-(3-hydroxy-3-methylazetidin-1-yl)-7,7-dimethyloctan-1-one;2-methylidene-4-(2,2,8,8-tetramethylnonan-3-yl)-3H-1,3-thiazole;oxetan-3-yl 2-tert-butyl-7,7-dimethyloctanoate?
The IUPAC name of 1-(azetidin-1-yl)-2-tert-butyl-7,7-dimethyloctan-1-one;2-tert-butyl-1-(3,3-dimethylazetidin-1-yl)-7,7-dimethyloctan-1-one;bis(2-tert-butyl-7,7-dimethyl-1-(3-methylazetidin-1-yl)octan-1-one);2-tert-butyl-7,7-dimethyl-N-(oxetan-3-yl)octanamide;2-tert-butyl-1-(3-hydroxyazetidin-1-yl)-7,7-dimethyloctan-1-one;2-tert-butyl-1-(3-hydroxy-3-methylazetidin-1-yl)-7,7-dimethyloctan-1-one;2-methylidene-4-(2,2,8,8-tetramethylnonan-3-yl)-3H-1,3-thiazole;oxetan-3-yl 2-tert-butyl-7,7-dimethyloctanoate (CID 161042131) is 1-(azetidin-1-yl)-2-tert-butyl-7,7-dimethyloctan-1-one;2-tert-butyl-1-(3,3-dimethylazetidin-1-yl)-7,7-dimethyloctan-1-one;bis(2-tert-butyl-7,7-dimethyl-1-(3-methylazetidin-1-yl)octan-1-one);2-tert-butyl-7,7-dimethyl-N-(oxetan-3-yl)octanamide;2-tert-butyl-1-(3-hydroxyazetidin-1-yl)-7,7-dimethyloctan-1-one;2-tert-butyl-1-(3-hydroxy-3-methylazetidin-1-yl)-7,7-dimethyloctan-1-one;2-methylidene-4-(2,2,8,8-tetramethylnonan-3-yl)-3H-1,3-thiazole;oxetan-3-yl 2-tert-butyl-7,7-dimethyloctanoate.
What is the SMILES notation for 1-(azetidin-1-yl)-2-tert-butyl-7,7-dimethyloctan-1-one;2-tert-butyl-1-(3,3-dimethylazetidin-1-yl)-7,7-dimethyloctan-1-one;bis(2-tert-butyl-7,7-dimethyl-1-(3-methylazetidin-1-yl)octan-1-one);2-tert-butyl-7,7-dimethyl-N-(oxetan-3-yl)octanamide;2-tert-butyl-1-(3-hydroxyazetidin-1-yl)-7,7-dimethyloctan-1-one;2-tert-butyl-1-(3-hydroxy-3-methylazetidin-1-yl)-7,7-dimethyloctan-1-one;2-methylidene-4-(2,2,8,8-tetramethylnonan-3-yl)-3H-1,3-thiazole;oxetan-3-yl 2-tert-butyl-7,7-dimethyloctanoate?
The canonical SMILES for 1-(azetidin-1-yl)-2-tert-butyl-7,7-dimethyloctan-1-one;2-tert-butyl-1-(3,3-dimethylazetidin-1-yl)-7,7-dimethyloctan-1-one;bis(2-tert-butyl-7,7-dimethyl-1-(3-methylazetidin-1-yl)octan-1-one);2-tert-butyl-7,7-dimethyl-N-(oxetan-3-yl)octanamide;2-tert-butyl-1-(3-hydroxyazetidin-1-yl)-7,7-dimethyloctan-1-one;2-tert-butyl-1-(3-hydroxy-3-methylazetidin-1-yl)-7,7-dimethyloctan-1-one;2-methylidene-4-(2,2,8,8-tetramethylnonan-3-yl)-3H-1,3-thiazole;oxetan-3-yl 2-tert-butyl-7,7-dimethyloctanoate is C=C1NC(C(CCCCC(C)(C)C)C(C)(C)C)=CS1.CC(C)(C)CCCCC(C(=O)N1CC(C)(C)C1)C(C)(C)C.CC(C)(C)CCCCC(C(=O)N1CC(C)(O)C1)C(C)(C)C.CC(C)(C)CCCCC(C(=O)N1CC(O)C1)C(C)(C)C.CC(C)(C)CCCCC(C(=O)N1CCC1)C(C)(C)C.CC(C)(C)CCCCC(C(=O)NC1COC1)C(C)(C)C.CC(C)(C)CCCCC(C(=O)OC1COC1)C(C)(C)C.CC1CN(C(=O)C(CCCCC(C)(C)C)C(C)(C)C)C1.CC1CN(C(=O)C(CCCCC(C)(C)C)C(C)(C)C)C1.
What is the InChIKey of 1-(azetidin-1-yl)-2-tert-butyl-7,7-dimethyloctan-1-one;2-tert-butyl-1-(3,3-dimethylazetidin-1-yl)-7,7-dimethyloctan-1-one;bis(2-tert-butyl-7,7-dimethyl-1-(3-methylazetidin-1-yl)octan-1-one);2-tert-butyl-7,7-dimethyl-N-(oxetan-3-yl)octanamide;2-tert-butyl-1-(3-hydroxyazetidin-1-yl)-7,7-dimethyloctan-1-one;2-tert-butyl-1-(3-hydroxy-3-methylazetidin-1-yl)-7,7-dimethyloctan-1-one;2-methylidene-4-(2,2,8,8-tetramethylnonan-3-yl)-3H-1,3-thiazole;oxetan-3-yl 2-tert-butyl-7,7-dimethyloctanoate?
The InChIKey is UBACBXXYCFVZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37NO.C18H35NO2.2C18H35NO.2C17H33NO2.C17H33NO.C17H31NS.C17H32O3/c1-17(2,3)12-10-9-11-15(18(4,5)6)16(21)20-13-19(7,8)14-20;1-16(2,3)11-9-8-10-14(17(4,5)6)15(20)19-12-18(7,21)13-19;2*1-14-12-19(13-14)16(20)15(18(5,6)7)10-8-9-11-17(2,3)4;1-16(2,3)10-8-7-9-14(17(4,5)6)15(19)18-13-11-20-12-13;1-16(2,3)10-8-7-9-14(17(4,5)6)15(20)18-11-13(19)12-18;1-16(2,3)11-8-7-10-14(17(4,5)6)15(19)18-12-9-13-18;1-13-18-15(12-19-13)14(17(5,6)7)10-8-9-11-16(2,3)4;1-16(2,3)10-8-7-9-14(17(4,5)6)15(18)20-13-11-19-12-13/h15H,9-14H2,1-8H3;14,21H,8-13H2,1-7H3;2*14-15H,8-13H2,1-7H3;13-14H,7-12H2,1-6H3,(H,18,19);13-14,19H,7-12H2,1-6H3;14H,7-13H2,1-6H3;12,14,18H,1,8-11H2,2-7H3;13-14H,7-12H2,1-6H3.
What are the key properties of 1-(azetidin-1-yl)-2-tert-butyl-7,7-dimethyloctan-1-one;2-tert-butyl-1-(3,3-dimethylazetidin-1-yl)-7,7-dimethyloctan-1-one;bis(2-tert-butyl-7,7-dimethyl-1-(3-methylazetidin-1-yl)octan-1-one);2-tert-butyl-7,7-dimethyl-N-(oxetan-3-yl)octanamide;2-tert-butyl-1-(3-hydroxyazetidin-1-yl)-7,7-dimethyloctan-1-one;2-tert-butyl-1-(3-hydroxy-3-methylazetidin-1-yl)-7,7-dimethyloctan-1-one;2-methylidene-4-(2,2,8,8-tetramethylnonan-3-yl)-3H-1,3-thiazole;oxetan-3-yl 2-tert-butyl-7,7-dimethyloctanoate?
1-(azetidin-1-yl)-2-tert-butyl-7,7-dimethyloctan-1-one;2-tert-butyl-1-(3,3-dimethylazetidin-1-yl)-7,7-dimethyloctan-1-one;bis(2-tert-butyl-7,7-dimethyl-1-(3-methylazetidin-1-yl)octan-1-one);2-tert-butyl-7,7-dimethyl-N-(oxetan-3-yl)octanamide;2-tert-butyl-1-(3-hydroxyazetidin-1-yl)-7,7-dimethyloctan-1-one;2-tert-butyl-1-(3-hydroxy-3-methylazetidin-1-yl)-7,7-dimethyloctan-1-one;2-methylidene-4-(2,2,8,8-tetramethylnonan-3-yl)-3H-1,3-thiazole;oxetan-3-yl 2-tert-butyl-7,7-dimethyloctanoate has a molecular weight of 2556.28 g/mol, XLogP of 40.26, 47 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-yl)-2-tert-butyl-7,7-dimethyloctan-1-one;2-tert-butyl-1-(3,3-dimethylazetidin-1-yl)-7,7-dimethyloctan-1-one;bis(2-tert-butyl-7,7-dimethyl-1-(3-methylazetidin-1-yl)octan-1-one);2-tert-butyl-7,7-dimethyl-N-(oxetan-3-yl)octanamide;2-tert-butyl-1-(3-hydroxyazetidin-1-yl)-7,7-dimethyloctan-1-one;2-tert-butyl-1-(3-hydroxy-3-methylazetidin-1-yl)-7,7-dimethyloctan-1-one;2-methylidene-4-(2,2,8,8-tetramethylnonan-3-yl)-3H-1,3-thiazole;oxetan-3-yl 2-tert-butyl-7,7-dimethyloctanoate is sourced from PubChem (CID 161042131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).