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Chemical ID: 5049550
Chemical ID:
5049550
Name [?]:
6-propoxycarbonylcyclohex-3-ene-1-carboxylic acid
SMILES [?]:
CCCOC(=O)C1CC=CCC1C(=O)O
InChi [?]:
InChI=1/C11H16O4/c1-2-7-15-11(14)9-6-4-3-5-8(9)10(12)13/h3-4,8-9H,2,5-7H2,1H3,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,2,10,9,11,8,3,12,7,13,5,14,15,6,4/E:(12,13)/rA:15cCCCOCOCCCCCCCOO/rB:s1;s2;s3;s4;d5;s5;s7;s8;d9;s10;s7s11;s12;d13;s13;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H16O4 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 6.70155 |
Area: | 383.162 |
Solvation: | -2.8775 |
Coulombic: | -44.5537 |
Bond Count [?]
All: | 15 |
Single: | 12 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 212.242 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.26 |
LogP (Chemaxon): | 1.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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