Chemical ID: 4941400

CCCCCC(CCCCC)(CCCCCCCCC1=C(C(=O)c2ccccc2C1=O)O)O
Chemical ID:
4941400
Name [?]:
2-hydroxy-3-(9-hydroxy-9-pentyl-tetradecyl)-naphthalene-1,4-dione
SMILES [?]:
CCCCCC(CCCCC)(CCCCCCCCC1=C(C(=O)c2ccccc2C1=O)O)O
InChi [?]:
InChI=1/C29H44O4/c1-3-5-14-20-29(33,21-15-6-4-2)22-16-10-8-7-9-11-19-25-26(30)23-17-12-13-18-24(23)27(31)28(25)32/h12-13,17-18,32-33H,3-11,14-16,19-22H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,11,2,10,3,9,16,15,17,14,18,27,26,4,8,13,28,25,19,5,7,12,29,24,20,30,22,21,6,31,23,32,33/E:(1,2)(3,4)(5,6)(14,15)(20,21)/rA:33nCCCCCCCCCCCCCCCCCCCCCCOCCCCCCCOOO/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s6;s12;s13;s14;s15;s16;s17;s18;s19;d20;s21;d22;s22;s24;d25;s26;d27;d24s28;s20s29;d30;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H44O4
All Atoms:33
Heavy Atoms:33
Chiral Atoms:0
ZAP Information [?]
Total:16.5886
Area:806.141
Solvation:-3.56491
Coulombic:-55.2128
Bond Count [?]
All:34
Single:28
Double:6
Rotors:17
Chiral:0
Rigid Segments:10
Chemical Properties
Molecular Weight:456.657
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:8.35
LogP (Chemaxon):7.13

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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