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Chemical ID: 4959730
Chemical ID:
4959730
Name [?]:
2-(1-methylheptyl)isoindoline-1,3-dione
SMILES [?]:
CCCCCCC(C)N1C(=O)c2ccccc2C1=O
InChi [?]:
InChI=1/C16H21NO2/c1-3-4-5-6-9-12(2)17-15(18)13-10-7-8-11-14(13)16(17)19/h7-8,10-12H,3-6,9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,8,2,3,4,5,14,15,6,13,16,7,12,17,10,18,9,11,19/E:(7,8)(10,11)(13,14)(15,16)(18,19)/rA:19cCCCCCCCCNCOCCCCCCCO/rB:s1;s2;s3;s4;s5;s6;s7;s7;s9;d10;s10;s12;d13;s14;d15;d12s16;s9s17;d18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H21NO2 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.1682 |
Area: | 475.353 |
Solvation: | -1.71562 |
Coulombic: | -29.2002 |
Bond Count [?]
All: | 20 |
Single: | 15 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 259.343 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.65 |
LogP (Chemaxon): | 3.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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