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Chemical ID: 4724987
Chemical ID:
4724987
Name [?]:
None
SMILES [?]:
CC(=O)OC1CC2CC1C3C2CC=C3
InChi [?]:
InChI=1/C12H16O2/c1-7(13)14-12-6-8-5-11(12)10-4-2-3-9(8)10/h2,4,8-12H,3,5-6H2,1H3
InChi Info:
AuxInfo=1/0/N:1,13,12,14,8,6,2,7,11,10,9,5,3,4/rA:14cCCOOCCCCCCCCCC/rB:s1;d2;s2;s4;s5;s6;s7;s5s8;s9;s7s10;s11;s12;s10d13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16O2 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | 7.4442 |
Area: | 358.543 |
Solvation: | -1.51938 |
Coulombic: | -19.3997 |
Bond Count [?]
All: | 16 |
Single: | 14 |
Double: | 2 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 192.254 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.69 |
LogP (Chemaxon): | 1.58 |
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 |
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