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Chemical ID: 4263221
Chemical ID:
4263221
Name [?]:
4-acetylheptanoic acid
SMILES [?]:
CCCC(CCC(=O)O)C(=O)C
InChi [?]:
InChI=1/C9H16O3/c1-3-4-8(7(2)10)5-6-9(11)12/h8H,3-6H2,1-2H3,(H,11,12)
InChi Info:
AuxInfo=1/1/N:1,12,2,3,5,6,10,4,7,11,8,9/E:(11,12)/rA:12cCCCCCCCOOCOC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s4;d10;s10;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H16O3 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.1394 |
Area: | 361.123 |
Solvation: | -2.88866 |
Coulombic: | -32.501 |
Bond Count [?]
All: | 11 |
Single: | 9 |
Double: | 2 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 172.222 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.34 |
LogP (Chemaxon): | 1.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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