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Chemical ID: 5004992
Chemical ID:
5004992
Name [?]:
(1-isobutyl-3-methyl-butoxy)phosphonic acid
SMILES [?]:
CC(C)CC(CC(C)C)OP(=O)(O)O
InChi [?]:
InChI=1/C9H21O4P/c1-7(2)5-9(6-8(3)4)13-14(10,11)12/h7-9H,5-6H2,1-4H3,(H2,10,11,12)
InChi Info:
AuxInfo=1/1/N:1,3,8,9,4,6,2,7,5,12,13,14,10,11/E:(1,2,3,4)(5,6)(7,8)(10,11,12)/rA:14nCCCCCCCCCOPOOO/rB:s1;s2;s2;s4;s5;s6;s7;s7;s5;s10;d11;s11;s11;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H21O4P |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.26971 |
Area: | 381.052 |
Solvation: | -2.2566 |
Coulombic: | -54.4629 |
Bond Count [?]
All: | 13 |
Single: | 12 |
Double: | 1 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 224.234 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.03 |
LogP (Chemaxon): | 2.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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