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Chemical ID: 7977389
Chemical ID:
7977389
Name [?]:
4-(3-phenylpropoxy)benzaldehyde
SMILES [?]:
c1ccc(cc1)CCCOc2ccc(cc2)C=O
InChi [?]:
InChI=1/C16H16O2/c17-13-15-8-10-16(11-9-15)18-12-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-11,13H,4,7,12H2
InChi Info:
AuxInfo=1/0/N:1,2,6,8,3,5,7,13,15,12,16,9,17,4,14,11,18,10/E:(2,3)(5,6)(8,9)(10,11)/rA:18nCCCCCCCCCOCCCCCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s14;d17;/rC:-.0167,1.3781,.0096;1.1709,2.0855,.0021;2.3773,1.4107,-.013;2.396,.0285,-.0201;1.2084,-.6789,-.0117;.0021,-.0041,.002;3.7112,-.7071,-.0376;4.1714,-.9633,1.3989;5.5066,-1.7102,1.3812;5.9364,-1.9494,2.7229;7.1183,-2.6106,2.6439;7.6632,-2.9099,1.3998;8.8578,-3.5776,1.3145;9.5293,-3.9583,2.483;8.9762,-3.6545,3.7332;7.7837,-2.9818,3.8074;10.8088,-4.6741,2.3975;11.3886,-5.0029,3.4109;
Chemical Details
Atom Count
Formula: | C16H16O2 |
All Atoms: | 34 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.80386 |
Area: | 460.487 |
Solvation: | -3.70831 |
Coulombic: | -16.7885 |
Bond Count [?]
All: | 35 |
Single: | 28 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 240.297 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.86 |
LogP (Chemaxon): | 3.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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