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Chemical ID: 4964552

Chemical ID:

4964552

Name [?]:

3-(3,5-dimethylphenoxy)propane-1,2-diol

SMILES [?]:

Cc1cc(cc(c1)OCC(CO)O)C

InChi [?]:

InChI=1/C11H16O3/c1-8-3-9(2)5-11(4-8)14-7-10(13)6-12/h3-5,10,12-13H,6-7H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,14,3,7,5,11,9,2,4,10,6,12,13,8/E:(1,2)(4,5)(8,9)/rA:14cCCCCCCCOCCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;s11;s10;s4;/rC:;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₆O₃
All Atoms:	14
Heavy Atoms:	14
Chiral Atoms:	1

ZAP Information [?]

Total:	4.27778
Area:	388.734
Solvation:	-5.44057
Coulombic:	-40.0218

Bond Count [?]

All:	14
Single:	11
Double:	3
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	196.243
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	1.43
LogP (Chemaxon):	1.91

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