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Chemical ID: 4357004
Chemical ID:
4357004
Name [?]:
sec-butyl 3-(4-acetoxyphenyl)benzoate
SMILES [?]:
CCC(C)OC(=O)c1cccc(c1)c2ccc(cc2)OC(=O)C
InChi [?]:
InChI=1/C19H20O4/c1-4-13(2)22-19(21)17-7-5-6-16(12-17)15-8-10-18(11-9-15)23-14(3)20/h5-13H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,4,23,2,10,11,9,15,19,16,18,13,3,21,14,12,8,17,6,22,7,5,20/E:(8,9)(10,11)/rA:23cCCCCOCOCCCCCCCCCCCCOCOC/rB:s1;s2;s3;s3;s5;d6;s6;s8;d9;s10;d11;d8s12;s12;s14;d15;s16;d17;d14s18;s17;s20;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20O4 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.9854 |
Area: | 548.816 |
Solvation: | -2.73499 |
Coulombic: | -39.6621 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 312.36 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.92 |
LogP (Chemaxon): | 4.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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