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Chemical ID: 6505628

Chemical ID:

6505628

Name [?]:

1,4-dimethyl-4-phenyl-cyclohexane-1-carboxylic acid

SMILES [?]:

CC1(CCC(CC1)(C)C(=O)O)c2ccccc2

InChi [?]:

InChI=1/C15H20O2/c1-14(12-6-4-3-5-7-12)8-10-15(2,11-9-14)13(16)17/h3-7H,8-11H2,1-2H3,(H,16,17)

InChi Info:

AuxInfo=1/1/N:1,8,15,14,16,13,17,3,7,4,6,12,9,2,5,10,11/E:(4,5)(6,7)(8,9)(10,11)(16,17)/rA:17nCCCCCCCCCOOCCCCCC/rB:s1;s2;s3;s4;s5;s2s6;s5;s5;d9;s9;s2;s12;d13;s14;d15;d12s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₂₀O₂
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	8.45619
Area:	405.513
Solvation:	-1.68164
Coulombic:	-29.5673

Bond Count [?]

All:	18
Single:	14
Double:	4
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	232.318
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.83
LogP (Chemaxon):	4.35

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value