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Chemical ID: 4559121
Chemical ID:
4559121
Name [?]:
6-hydroxy-2,5,7,8-tetramethyl-chroman-2-carboxylic acid
SMILES [?]:
Cc1c(c2c(c(c1O)C)CCC(O2)(C)C(=O)O)C
InChi [?]:
InChI=1/C14H18O4/c1-7-8(2)12-10(9(3)11(7)15)5-6-14(4,18-12)13(16)17/h15H,5-6H2,1-4H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,18,9,14,10,11,2,3,6,5,7,4,15,12,8,16,17,13/E:(16,17)/rA:18cCCCCCCCOCCCCOCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s5;s10;s11;s4s12;s12;s12;d15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H18O4 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.1579 |
Area: | 409.36 |
Solvation: | -3.07611 |
Coulombic: | -51.825 |
Bond Count [?]
All: | 19 |
Single: | 15 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 250.29 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.01 |
LogP (Chemaxon): | 3.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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