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Chemical ID: 6499296
Chemical ID:
6499296
Name [?]:
2-methyl-2-prop-2-ynyl-cyclopentane-1,3-dione
SMILES [?]:
CC1(C(=O)CCC1=O)CC#C
InChi [?]:
InChI=1/C9H10O2/c1-3-6-9(2)7(10)4-5-8(9)11/h1H,4-6H2,2H3
InChi Info:
AuxInfo=1/0/N:11,1,10,5,6,9,3,7,2,4,8/E:(4,5)(7,8)(10,11)/rA:11nCCCOCCCOCCC/rB:s1;s2;d3;s3;s5;s2s6;d7;s2;s9;t10;/rC:;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H10O2 |
All Atoms: | 11 |
Heavy Atoms: | 11 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.53955 |
Area: | 308.146 |
Solvation: | -3.16409 |
Coulombic: | -14.2895 |
Bond Count [?]
All: | 11 |
Single: | 8 |
Double: | 2 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 150.174 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 0.03 |
LogP (Chemaxon): | 2.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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