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Chemical ID: 6382987
Chemical ID:
6382987
Name [?]:
butyl 4-methylcyclohex-3-ene-1-carboxylate
SMILES [?]:
CCCCOC(=O)C1CCC(=CC1)C
InChi [?]:
InChI=1/C12H20O2/c1-3-4-9-14-12(13)11-7-5-10(2)6-8-11/h5,11H,3-4,6-9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,14,2,3,12,10,13,9,4,11,8,6,7,5/rA:14cCCCCOCOCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;d11;s8s12;s11;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H20O2 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.76403 |
Area: | 403.825 |
Solvation: | -1.3316 |
Coulombic: | -20.3979 |
Bond Count [?]
All: | 14 |
Single: | 12 |
Double: | 2 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 196.286 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.05 |
LogP (Chemaxon): | 2.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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