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Chemical ID: 6694697
Chemical ID:
6694697
Name [?]:
3-phenylpropyl 3-methylbutanoate
SMILES [?]:
CC(C)CC(=O)OCCCc1ccccc1
InChi [?]:
InChI=1/C14H20O2/c1-12(2)11-14(15)16-10-6-9-13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,14,13,15,9,12,16,10,8,4,2,11,5,6,7/E:(1,2)(4,5)(7,8)/rA:16nCCCCCOOCCCCCCCCC/rB:s1;s2;s2;s4;d5;s5;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H20O2 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.33369 |
Area: | 445.596 |
Solvation: | -1.8062 |
Coulombic: | -20.7931 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 4 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 220.307 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.8 |
LogP (Chemaxon): | 3.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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