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Chemical ID: 4482876
Chemical ID:
4482876
Name [?]:
methyl 4-(3-phenylpropanoyloxy)benzoate
SMILES [?]:
COC(=O)c1ccc(cc1)OC(=O)CCc2ccccc2
InChi [?]:
InChI=1/C17H16O4/c1-20-17(19)14-8-10-15(11-9-14)21-16(18)12-7-13-5-3-2-4-6-13/h2-6,8-11H,7,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,19,18,20,17,21,15,6,10,7,9,14,16,5,8,12,3,13,4,2,11/E:(3,4)(5,6)(8,9)(10,11)/rA:21nCOCOCCCCCCOCOCCCCCCCC/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16O4 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.96574 |
Area: | 510.442 |
Solvation: | -2.7953 |
Coulombic: | -39.5683 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 284.307 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.44 |
LogP (Chemaxon): | 3.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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