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Chemical ID: 4257408
Chemical ID:
4257408
Name [?]:
1-(1-adamantyl)ethanone
SMILES [?]:
CC(=O)C12CC3CC(C1)CC(C3)C2
InChi [?]:
InChI=1/C12H18O/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11H,2-7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,7,10,12,9,5,13,2,8,6,11,4,3/E:(2,3,4)(5,6,7)(9,10,11)/rA:13nCCOCCCCCCCCCC/rB:s1;d2;s2;s4;s5;s6;s7;s4s8;s8;s10;s6s11;s4s11;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H18O |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.46632 |
Area: | 317.848 |
Solvation: | -1.47988 |
Coulombic: | -8.00257 |
Bond Count [?]
All: | 15 |
Single: | 14 |
Double: | 1 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 178.271 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.14 |
LogP (Chemaxon): | 2.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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