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Chemical ID: 6917544

Chemical ID:

6917544

Name [?]:

2-(3,7-dimethylocta-2,6-dienyl)naphthalene-1,4-dione

SMILES [?]:

CC(=CCCC(=CCC1=CC(=O)c2ccccc2C1=O)C)C

InChi [?]:

InChI=1/C20H22O2/c1-14(2)7-6-8-15(3)11-12-16-13-19(21)17-9-4-5-10-18(17)20(16)22/h4-5,7,9-11,13H,6,8,12H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,22,21,15,16,4,3,5,14,17,7,8,10,2,6,9,13,18,11,19,12,20/E:(1,2)/rA:22nCCCCCCCCCCCOCCCCCCCOCC/rB:s1;d2;s3;s4;s5;w6;s7;s8;d9;s10;d11;s11;s13;d14;s15;d16;d13s17;s9s18;d19;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₂O₂
All Atoms:	44
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	10.604
Area:	518.642
Solvation:	-2.36207
Coulombic:	-19.8671

Bond Count [?]

All:	23
Single:	15
Double:	8
Rotors:	5
Chiral:	1
Rigid Segments:	4

Chemical Properties

Molecular Weight:	294.387
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.85
LogP (Chemaxon):	4.55

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