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Chemical ID: 4556180
Chemical ID:
4556180
Name [?]:
3-methyl-1-oxacyclohexadecan-2-one
SMILES [?]:
CC1CCCCCCCCCCCCCOC1=O
InChi [?]:
InChI=1/C16H30O2/c1-15-13-11-9-7-5-3-2-4-6-8-10-12-14-18-16(15)17/h15H,2-14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,9,8,10,7,11,6,12,5,13,4,14,3,15,2,17,18,16/rA:18cCCCCCCCCCCCCCCCOCO/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s2s16;d17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H30O2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.75773 |
Area: | 444.059 |
Solvation: | -2.34375 |
Coulombic: | -20.4271 |
Bond Count [?]
All: | 18 |
Single: | 17 |
Double: | 1 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 254.408 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 6.35 |
LogP (Chemaxon): | 4.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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