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Chemical ID: 4105112
Chemical ID:
4105112
Name [?]:
1-morpholino-4-(4-tert-butylphenoxy)-butan-1-one
SMILES [?]:
CC(C)(C)c1ccc(cc1)OCCCC(=O)N2CCOCC2
InChi [?]:
InChI=1/C18H27NO3/c1-18(2,3)15-6-8-16(9-7-15)22-12-4-5-17(20)19-10-13-21-14-11-19/h6-9H,4-5,10-14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,13,14,6,10,7,9,18,22,12,19,21,5,8,15,2,17,16,20,11/E:(1,2,3)(6,7)(8,9)(10,11)(13,14)/rA:22nCCCCCCCCCCOCCCCONCCOCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;s11;s12;s13;s14;d15;s15;s17;s18;s19;s20;s17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H27NO3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.54982 |
Area: | 537.209 |
Solvation: | -4.88041 |
Coulombic: | -31.6444 |
Bond Count [?]
All: | 23 |
Single: | 19 |
Double: | 4 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 305.412 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.18 |
LogP (Chemaxon): | 2.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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