ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5141144

Chemical ID:

5141144

Name [?]:

4-[2-(4-hydroxy-3,5-dimethyl-phenyl)ethyl]-2,6-dimethyl-phenol

SMILES [?]:

Cc1cc(cc(c1O)C)CCc2cc(c(c(c2)C)O)C

InChi [?]:

InChI=1/C18H22O2/c1-11-7-15(8-12(2)17(11)19)5-6-16-9-13(3)18(20)14(4)10-16/h7-10,19-20H,5-6H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,9,18,20,10,11,3,5,17,13,2,6,16,14,4,12,7,15,8,19/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)/rA:20nCCCCCCCOCCCCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s4;s10;s11;s12;d13;s14;d15;d12s16;s16;s15;s14;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₂O₂
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	9.7564
Area:	491.204
Solvation:	-2.5237
Coulombic:	-34.1117

Bond Count [?]

All:	21
Single:	15
Double:	6
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	270.366
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	4.46
LogP (Chemaxon):	5.82

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