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Chemical ID: 4951189
Chemical ID:
4951189
Name [?]:
cyclopentyl 4-methoxybenzoate
SMILES [?]:
COc1ccc(cc1)C(=O)OC2CCCC2
InChi [?]:
InChI=1/C13H16O3/c1-15-11-8-6-10(7-9-11)13(14)16-12-4-2-3-5-12/h6-9,12H,2-5H2,1H3
InChi Info:
AuxInfo=1/0/N:1,14,15,13,16,5,7,4,8,6,3,12,9,10,2,11/E:(2,3)(4,5)(6,7)(8,9)/rA:16nCOCCCCCCCOOCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;s13;s14;s12s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16O3 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.77459 |
Area: | 413.122 |
Solvation: | -2.55346 |
Coulombic: | -28.5169 |
Bond Count [?]
All: | 17 |
Single: | 13 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 220.264 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.13 |
LogP (Chemaxon): | 2.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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