Chemical ID: 4666680

c1cc(ccc1c2ccc(cc2)C(=O)CCC(=O)O)C(=O)CCC(=O)O
Chemical ID:
4666680
Name [?]:
4-[4-[4-(3-carboxypropanoyl)phenyl]phenyl]-4-oxo-butanoic acid
SMILES [?]:
c1cc(ccc1c2ccc(cc2)C(=O)CCC(=O)O)C(=O)CCC(=O)O
InChi [?]:
InChI=1/C20H18O6/c21-17(9-11-19(23)24)15-5-1-13(2-6-15)14-3-7-16(8-4-14)18(22)10-12-20(25)26/h1-8H,9-12H2,(H,23,24)(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,5,8,12,2,4,9,11,22,15,23,16,6,7,3,10,20,13,24,17,21,14,25,26,18,19/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25,26)/gE:(1,2)/rA:26nCCCCCCCCCCCCCOCCCOOCOCCCOO/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d10;d7s11;s10;d13;s13;s15;s16;d17;s17;s3;d20;s20;s22;s23;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H18O6
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:10.0748
Area:606.463
Solvation:-5.08678
Coulombic:-67.2952
Bond Count [?]
All:27
Single:17
Double:10
Rotors:9
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:354.353
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:2.38
LogP (Chemaxon):1.93

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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