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Chemical ID: 3964651
Chemical ID:
3964651
Name [?]:
11-(3-pentyloxiran-2-yl)undec-9-enoic acid
SMILES [?]:
CCCCCC1C(O1)CC=CCCCCCCCC(=O)O
InChi [?]:
InChI=1/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,3,13,14,12,15,11,16,4,10,17,5,9,18,6,7,19,20,21,8/E:(19,20)/rA:21cCCCCCCCOCCCCCCCCCCCOO/rB:s1;s2;s3;s4;s5;s6;s6s7;s7;s9;w10;s11;s12;s13;s14;s15;s16;s17;s18;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H32O3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.9197 |
Area: | 617.07 |
Solvation: | -3.50702 |
Coulombic: | -37.6206 |
Bond Count [?]
All: | 21 |
Single: | 19 |
Double: | 2 |
Rotors: | 14 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 296.445 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.88 |
LogP (Chemaxon): | 4.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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