ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6471205

Chemical ID:

6471205

Name [?]:

(2,5-dimethylphenyl) cyclopentanecarboxylate

SMILES [?]:

Cc1ccc(c(c1)OC(=O)C2CCCC2)C

InChi [?]:

InChI=1/C14H18O2/c1-10-7-8-11(2)13(9-10)16-14(15)12-5-3-4-6-12/h7-9,12H,3-6H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,16,13,14,12,15,3,4,7,2,5,11,6,9,10,8/E:(3,4)(5,6)/rA:16nCCCCCCCOCOCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;s13;s11s14;s5;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₈O₂
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	8.95763
Area:	404.789
Solvation:	-1.16209
Coulombic:	-20.4387

Bond Count [?]

All:	17
Single:	13
Double:	4
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	218.292
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	3.81
LogP (Chemaxon):	3.96

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