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Chemical ID: 6694044
Chemical ID:
6694044
Name [?]:
octadec-7-ynoic acid
SMILES [?]:
CCCCCCCCCCC#CCCCCCC(=O)O
InChi [?]:
InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-10,13-17H2,1H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20/E:(19,20)/rA:20nCCCCCCCCCCCCCCCCCCOO/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;t11;s12;s13;s14;s15;s16;s17;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H32O2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.2357 |
Area: | 609.371 |
Solvation: | -1.99862 |
Coulombic: | -29.2733 |
Bond Count [?]
All: | 19 |
Single: | 17 |
Double: | 1 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 280.445 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.02 |
LogP (Chemaxon): | 5.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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