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Chemical ID: 6918099
Chemical ID:
6918099
Name [?]:
6-[2-(1-cyclohexa-1,5-dienyl)vinyl]-4-methoxy-5,6-dihydropyran-2-one
SMILES [?]:
COC1=CC(=O)OC(C1)C=CC2=CCCC=C2
InChi [?]:
InChI=1/C14H16O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h3,5-8,10,12H,2,4,9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,15,16,14,17,13,11,10,9,4,12,8,3,5,6,2,7/rA:17cCOCCCOOCCCCCCCCCC/rB:s1;s2;d3;s4;d5;s5;s7;s3s8;s8;w10;s11;d12;s13;s14;s15;s12d16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H16O3 |
All Atoms: | 33 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.43465 |
Area: | 431.9 |
Solvation: | -3.36284 |
Coulombic: | -27.2596 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 232.275 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.14 |
LogP (Chemaxon): | 1.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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