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Chemical ID: 4960806
Chemical ID:
4960806
Name [?]:
3-phenylpropyl pentanoate
SMILES [?]:
CCCCC(=O)OCCCc1ccccc1
InChi [?]:
InChI=1/C14H20O2/c1-2-3-11-14(15)16-12-7-10-13-8-5-4-6-9-13/h4-6,8-9H,2-3,7,10-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,14,13,15,9,12,16,10,4,8,11,5,6,7/E:(5,6)(8,9)/rA:16nCCCCCOOCCCCCCCCC/rB:s1;s2;s3;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: | 9.57532 |
Area: | 455.861 |
Solvation: | -1.82122 |
Coulombic: | -20.7686 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 4 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 220.307 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.86 |
LogP (Chemaxon): | 3.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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