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Chemical ID: 5232122
Chemical ID:
5232122
Name [?]:
methyl 12-(1-cyclopent-2-enyl)dodecanoate
SMILES [?]:
COC(=O)CCCCCCCCCCCC1CCC=C1
InChi [?]:
InChI=1/C18H32O2/c1-20-18(19)16-10-8-6-4-2-3-5-7-9-13-17-14-11-12-15-17/h11,14,17H,2-10,12-13,15-16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,10,11,9,12,8,13,7,14,6,19,18,15,20,17,5,16,3,4,2/rA:20cCOCOCCCCCCCCCCCCCCCC/rB:s1;s2;d3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s16d19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H32O2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.6298 |
Area: | 574.789 |
Solvation: | -1.73989 |
Coulombic: | -22.0248 |
Bond Count [?]
All: | 20 |
Single: | 18 |
Double: | 2 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 280.445 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 6.06 |
LogP (Chemaxon): | 5.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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