Chemical ID: 5571824

CCC(c1ccc(cc1)C)C(=O)[O-]
Chemical ID:
5571824
Name [?]:
2-(p-tolyl)butanoate
SMILES [?]:
CCC(c1ccc(cc1)C)C(=O)[O-]
InChi [?]:
InChI=1/C11H14O2/c1-3-10(11(12)13)9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3,(H,12,13)/p-1
InChi Info:
AuxInfo=1/1/N:1,10,2,6,8,5,9,7,4,3,11,12,13/E:(4,5)(6,7)(12,13)/rA:13cCCCCCCCCCCCOO-/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s3;d11;s11;/rC:;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C11H13O2-
All Atoms:13
Heavy Atoms:13
Chiral Atoms:1
ZAP Information [?]
Total:-34.429
Area:351.682
Solvation:-43.221
Coulombic:0.002744
Bond Count [?]
All:13
Single:9
Double:4
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:177.22
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:2.19
LogP (Chemaxon):3.1

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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