Chemical ID: 4990628

COC(=O)CCCCCc1ccc(cc1)Cc2ccc(cc2)CCCCCC(=O)OC
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

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Experimental Annotations

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Descriptor Annotations

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