ChemicalDetail: Details for an Individual Chemical

Download

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value