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Chemical ID: 5120116
Chemical ID:
5120116
Name [?]:
2-isopropyl-4,8-dimethyl-2,3,3a,7,8,8a-hexahydro-1H-azulen-6-one
SMILES [?]:
CC1CC(=O)C=C(C2C1CC(C2)C(C)C)C
InChi [?]:
InChI=1/C15H24O/c1-9(2)12-7-14-10(3)5-13(16)6-11(4)15(14)8-12/h5,9,11-12,14-15H,6-8H2,1-4H3
InChi Info:
AuxInfo=1/0/N:14,15,16,1,6,3,12,10,13,7,2,11,4,8,9,5/E:(1,2)/rA:16cCCCCOCCCCCCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;s2s8;s9;s10;s8s11;s11;s13;s13;s7;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H24O |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 8.50311 |
Area: | 397.827 |
Solvation: | -1.44255 |
Coulombic: | -9.98285 |
Bond Count [?]
All: | 17 |
Single: | 15 |
Double: | 2 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 220.35 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.68 |
LogP (Chemaxon): | 4.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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