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Chemical ID: 4990628
Chemical ID:
4990628
Name [?]:
methyl 6-[4-[[4-(5-methoxycarbonylpentyl)phenyl]methyl]phenyl]hexanoate
SMILES [?]:
COC(=O)CCCCCc1ccc(cc1)Cc2ccc(cc2)CCCCCC(=O)OC
InChi [?]:
InChI=1/C27H36O4/c1-30-26(28)11-7-3-5-9-22-13-17-24(18-14-22)21-25-19-15-23(16-20-25)10-6-4-8-12-27(29)31-2/h13-20H,3-12,21H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,31,7,25,8,24,6,26,9,23,5,27,11,15,19,21,12,14,18,22,16,10,20,13,17,3,28,4,29,2,30/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18,19,20)(22,23)(24,25)(26,27)(28,29)(30,31)/rA:31nCOCOCCCCCCCCCCCCCCCCCCCCCCCCOOC/rB:s1;s2;d3;s3;s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;s16;s17;d18;s19;d20;d17s21;s20;s23;s24;s25;s26;s27;d28;s28;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H36O4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.2265 |
Area: | 770.284 |
Solvation: | -4.03056 |
Coulombic: | -39.5693 |
Bond Count [?]
All: | 32 |
Single: | 24 |
Double: | 8 |
Rotors: | 16 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 424.572 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 7.24 |
LogP (Chemaxon): | 6.62 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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