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Chemical ID: 4941400
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
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.
Chemical Mix | Source | External ID | Descriptor | Value |
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