Chemical ID: 5251485

CC1(CCCCC1=O)C(=O)OC
Chemical ID:
5251485
Name [?]:
methyl 1-methyl-2-oxo-cyclohexane-1-carboxylate
SMILES [?]:
CC1(CCCCC1=O)C(=O)OC
InChi [?]:
InChI=1/C9H14O3/c1-9(8(11)12-2)6-4-3-5-7(9)10/h3-6H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,12,5,4,6,3,7,9,2,8,10,11/rA:12cCCCCCCCOCOOC/rB:s1;s2;s3;s4;s5;s2s6;d7;s2;d9;s9;s11;/rC:;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H14O3
All Atoms:12
Heavy Atoms:12
Chiral Atoms:1
ZAP Information [?]
Total:5.21586
Area:324.348
Solvation:-2.89283
Coulombic:-25.1307
Bond Count [?]
All:12
Single:10
Double:2
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:170.206
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:1.11
LogP (Chemaxon):2.02

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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