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Chemical ID: 4907371

Chemical ID:

4907371

Name [?]:

2-[2-(5-methoxyindan-1-ylidene)ethyl]-2-methyl-cyclopentane-1,3-dione

SMILES [?]:

CC1(C(=O)CCC1=O)CC=C2CCc3c2ccc(c3)OC

InChi [?]:

InChI=1/C18H20O3/c1-18(16(19)7-8-17(18)20)10-9-12-3-4-13-11-14(21-2)5-6-15(12)13/h5-6,9,11H,3-4,7-8,10H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,21,12,13,17,16,5,6,10,9,19,11,14,18,15,3,7,2,4,8,20/E:(7,8)(16,17)(19,20)/rA:21nCCCOCCCOCCCCCCCCCCCOC/rB:s1;s2;d3;s3;s5;s2s6;d7;s2;s9;w10;s11;s12;s13;s11s14;d15;s16;d17;d14s18;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₀O₃
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	7.61012
Area:	478.44
Solvation:	-4.35087
Coulombic:	-21.4039

Bond Count [?]

All:	23
Single:	17
Double:	6
Rotors:	3
Chiral:	1
Rigid Segments:	3

Chemical Properties

Molecular Weight:	284.35
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.65
LogP (Chemaxon):	3.98

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value