ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6403878

Chemical ID:

6403878

Name [?]:

2-(3,3-dimethyl-2,4-dioxaspiro[4.5]dec-1-ylidene)acetonitrile

SMILES [?]:

CC1(OC(=CC#N)C2(O1)CCCCC2)C

InChi [?]:

InChI=1/C12H17NO2/c1-11(2)14-10(6-9-13)12(15-11)7-4-3-5-8-12/h6H,3-5,7-8H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,15,12,11,13,5,10,14,6,4,2,8,7,3,9/E:(1,2)(4,5)(7,8)/rA:15nCCOCCCNCOCCCCCC/rB:s1;s2;s3;w4;s5;t6;s4;s2s8;s8;s10;s11;s12;s8s13;s2;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₇NO₂
All Atoms:	15
Heavy Atoms:	15
Chiral Atoms:	0

ZAP Information [?]

Total:	6.81515
Area:	373.775
Solvation:	-2.52922
Coulombic:	-20.0311

Bond Count [?]

All:	16
Single:	14
Double:	1
Rotors:	0
Chiral:	1
Rigid Segments:	1

Chemical Properties

Molecular Weight:	207.269
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.41
LogP (Chemaxon):	1.6

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