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Chemical ID: 4574742
Chemical ID:
4574742
Name [?]:
(3-allyl-2-methyl-4-oxo-1-cyclopent-2-enyl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILES [?]:
CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C
InChi [?]:
InChI=1/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3
InChi Info:
AuxInfo=1/0/N:22,18,19,1,14,15,21,20,16,6,17,2,3,12,4,7,11,9,13,5,10,8/E:(2,3)(5,6)/rA:22cCCCCOCCOCOCCCCCCCCCCCC/rB:s1;d2;s3;d4;s4;s2s6;s7;s8;d9;s9;s11;s11s12;s13;s13;s12;d16;s17;s17;s3;s20;d21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H26O3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 11.0692 |
Area: | 544.871 |
Solvation: | -2.55255 |
Coulombic: | -29.2916 |
Bond Count [?]
All: | 23 |
Single: | 18 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 302.408 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.64 |
LogP (Chemaxon): | 4.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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