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Chemical ID: 4967013
Chemical ID:
4967013
Name [?]:
1,3-diisopentyloxypropan-2-ol
SMILES [?]:
CC(C)CCOCC(COCCC(C)C)O
InChi [?]:
InChI=1/C13H28O3/c1-11(2)5-7-15-9-13(14)10-16-8-6-12(3)4/h11-14H,5-10H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,14,15,4,12,5,11,7,9,2,13,8,16,6,10/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(15,16)/rA:16nCCCCCOCCCOCCCCCO/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s8;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H28O3 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.55673 |
Area: | 487.994 |
Solvation: | -5.64312 |
Coulombic: | -33.0893 |
Bond Count [?]
All: | 15 |
Single: | 15 |
Double: | 0 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 232.36 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.87 |
LogP (Chemaxon): | 2.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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