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Chemical ID: 3990042
Chemical ID:
3990042
Name [?]:
4-[(4-tert-butylphenoxy)methyl]benzoic acid
SMILES [?]:
CC(C)(C)c1ccc(cc1)OCc2ccc(cc2)C(=O)O
InChi [?]:
InChI=1/C18H20O3/c1-18(2,3)15-8-10-16(11-9-15)21-12-13-4-6-14(7-5-13)17(19)20/h4-11H,12H2,1-3H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,3,4,14,18,15,17,6,10,7,9,12,13,16,5,8,19,2,20,21,11/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(19,20)/rA:21nCCCCCCCCCCOCCCCCCCCOO/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;s11;s12;s13;d14;s15;d16;d13s17;s16;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H20O3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.61987 |
Area: | 503.537 |
Solvation: | -2.96855 |
Coulombic: | -38.1382 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 284.35 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.08 |
LogP (Chemaxon): | 4.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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