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Chemical ID: 6602575
Chemical ID:
6602575
Name [?]:
(3,5-dimethylphenyl)carbamoylmethyl 2-methylpentanoate
SMILES [?]:
CCCC(C)C(=O)OCC(=O)Nc1cc(cc(c1)C)C
InChi [?]:
InChI=1/C16H23NO3/c1-5-6-13(4)16(19)20-10-15(18)17-14-8-11(2)7-12(3)9-14/h7-9,13H,5-6,10H2,1-4H3,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,19,20,5,2,3,16,18,14,9,17,15,4,13,10,6,12,11,7,8/E:(2,3)(8,9)(11,12)/rA:20cCCCCCCOOCCONCCCCCCCC/rB:s1;s2;s3;s4;s4;d6;s6;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;s15;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H23NO3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.73165 |
Area: | 517.012 |
Solvation: | -3.19365 |
Coulombic: | -39.7823 |
Bond Count [?]
All: | 20 |
Single: | 15 |
Double: | 5 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 277.359 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.54 |
LogP (Chemaxon): | 3.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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