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Chemical ID: 4558795
Chemical ID:
4558795
Name [?]:
5-(2-isopropyl-5-methyl-cyclohexoxy)-5H-furan-2-one
SMILES [?]:
CC1CCC(C(C1)OC2C=CC(=O)O2)C(C)C
InChi [?]:
InChI=1/C14H22O3/c1-9(2)11-5-4-10(3)8-12(11)16-14-7-6-13(15)17-14/h6-7,9-12,14H,4-5,8H2,1-3H3
InChi Info:
AuxInfo=1/0/N:16,17,1,3,4,11,10,7,15,2,5,6,12,9,13,8,14/E:(1,2)/rA:17cCCCCCCCOCCCCOOCCC/rB:s1;s2;s3;s4;s5;s2s6;s6;s8;s9;d10;s11;d12;s9s12;s5;s15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H22O3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 7.61363 |
Area: | 417.025 |
Solvation: | -2.81198 |
Coulombic: | -29.0202 |
Bond Count [?]
All: | 18 |
Single: | 16 |
Double: | 2 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 238.323 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.07 |
LogP (Chemaxon): | 3.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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