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Chemical ID: 6046164

Chemical ID:

6046164

Name [?]:

4-ethylaminobut-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenyl-acetate

SMILES [?]:

CCNCC#CCOC(=O)C(c1ccccc1)(C2CCCCC2)O

InChi [?]:

InChI=1/C20H27NO3/c1-2-21-15-9-10-16-24-19(22)20(23,17-11-5-3-6-12-17)18-13-7-4-8-14-18/h3,5-6,11-12,18,21,23H,2,4,7-8,13-16H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,15,21,14,16,20,22,5,6,13,17,19,23,4,7,12,18,9,11,3,10,24,8/E:(5,6)(7,8)(11,12)(13,14)/rA:24cCCNCCCCOCOCCCCCCCCCCCCCO/rB:s1;s2;s3;s4;t5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s11;s18;s19;s20;s21;s18s22;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₇NO₃
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	1

ZAP Information [?]

Total:	11.5001
Area:	579.537
Solvation:	-2.98832
Coulombic:	-50.1174

Bond Count [?]

All:	25
Single:	20
Double:	4
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	329.433
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	3.68
LogP (Chemaxon):	3.3

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value