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Chemical ID: 4970100
Chemical ID:
4970100
Name [?]:
2-ethyl-4-(2,2,3-trimethyl-1-cyclopent-3-enyl)-but-2-enal
SMILES [?]:
CCC(=CCC1CC=C(C1(C)C)C)C=O
InChi [?]:
InChI=1/C14H22O/c1-5-12(10-15)7-9-13-8-6-11(2)14(13,3)4/h6-7,10,13H,5,8-9H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,13,11,12,2,8,4,7,5,14,9,3,6,10,15/E:(3,4)/rA:15cCCCCCCCCCCCCCCO/rB:s1;s2;w3;s4;s5;s6;s7;d8;s6s9;s10;s10;s9;s3;d14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H22O |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.32755 |
Area: | 406.375 |
Solvation: | -1.83184 |
Coulombic: | -9.78226 |
Bond Count [?]
All: | 15 |
Single: | 12 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 206.324 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.17 |
LogP (Chemaxon): | 3.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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