Chemical ID: 5188157

CC1=CC(=O)C(C(C1)(C)C)CCC(=O)O
Chemical ID:
5188157
Name [?]:
3-(4,6,6-trimethyl-2-oxo-1-cyclohex-3-enyl)propanoic acid
SMILES [?]:
CC1=CC(=O)C(C(C1)(C)C)CCC(=O)O
InChi [?]:
InChI=1/C12H18O3/c1-8-6-10(13)9(4-5-11(14)15)12(2,3)7-8/h6,9H,4-5,7H2,1-3H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,9,10,11,12,3,8,2,6,4,13,7,5,14,15/E:(2,3)(14,15)/rA:15cCCCCOCCCCCCCCOO/rB:s1;d2;s3;d4;s4;s6;s2s7;s7;s7;s6;s11;s12;d13;s13;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H18O3
All Atoms:15
Heavy Atoms:15
Chiral Atoms:1
ZAP Information [?]
Total:7.23295
Area:388.088
Solvation:-2.46924
Coulombic:-34.4662
Bond Count [?]
All:15
Single:12
Double:3
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:210.27
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:1.71
LogP (Chemaxon):2.65

Name Annotations

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Descriptor Annotations

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