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Chemical ID: 5106206

Chemical ID:

5106206

Name [?]:

3-[(4-chlorophenyl)methylene]-1,5-dioxaspiro[5.5]undecane-2,4-dione

SMILES [?]:

c1cc(ccc1C=C2C(=O)OC3(CCCCC3)OC2=O)Cl

InChi [?]:

InChI=1/C16H15ClO4/c17-12-6-4-11(5-7-12)10-13-14(18)20-16(21-15(13)19)8-2-1-3-9-16/h4-7,10H,1-3,8-9H2

InChi Info:

AuxInfo=1/0/N:15,14,16,1,5,2,4,13,17,7,6,3,8,9,19,12,21,10,20,11,18/E:(2,3)(4,5)(6,7)(8,9)(14,15)(18,19)(20,21)/rA:21nCCCCCCCCCOOCCCCCCOCOCl/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;d9;s9;s11;s12;s13;s14;s15;s12s16;s12;s8s18;d19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₅ClO₄
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	9.37831
Area:	471.937
Solvation:	-2.42012
Coulombic:	-40.7257

Bond Count [?]

All:	23
Single:	17
Double:	6
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	306.741
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	4.46
LogP (Chemaxon):	4.1

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