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Chemical ID: 4915890
Chemical ID:
4915890
Name [?]:
5-(3-ethoxycarbonyl-1-cyclopent-2-enyl)-3-oxo-hexanoic acid
SMILES [?]:
CCOC(=O)C1=CC(CC1)C(C)CC(=O)CC(=O)O
InChi [?]:
InChI=1/C14H20O5/c1-3-19-14(18)11-5-4-10(7-11)9(2)6-12(15)8-13(16)17/h7,9-10H,3-6,8H2,1-2H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,12,2,9,10,13,7,16,11,8,6,14,17,4,15,18,19,5,3/E:(16,17)/rA:19cCCOCOCCCCCCCCCOCCOO/rB:s1;s2;s3;d4;s4;d6;s7;s8;s6s9;s8;s11;s11;s13;d14;s14;s16;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H20O5 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 7.08489 |
Area: | 486.59 |
Solvation: | -5.07985 |
Coulombic: | -50.0781 |
Bond Count [?]
All: | 19 |
Single: | 15 |
Double: | 4 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 268.306 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.96 |
LogP (Chemaxon): | 2.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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