Chemical ID: 5854353

c1cc2c(cc1C=C3CCCC3=O)OCO2
Chemical ID:
5854353
Name [?]:
2-(benzo[1,3]dioxol-5-ylmethylene)cyclopentan-1-one
SMILES [?]:
c1cc2c(cc1C=C3CCCC3=O)OCO2
InChi [?]:
InChI=1/C13H12O3/c14-11-3-1-2-10(11)6-9-4-5-12-13(7-9)16-8-15-12/h4-7H,1-3,8H2
InChi Info:
AuxInfo=1/0/N:10,9,11,1,2,7,5,15,6,8,12,3,4,13,16,14/rA:16nCCCCCCCCCCCCOOCO/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;s9;s10;s8s11;d12;s4;s14;s3s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H12O3
All Atoms:16
Heavy Atoms:16
Chiral Atoms:0
ZAP Information [?]
Total:6.27455
Area:383.479
Solvation:-3.31243
Coulombic:-24.402
Bond Count [?]
All:18
Single:13
Double:5
Rotors:1
Chiral:1
Rigid Segments:2
Chemical Properties
Molecular Weight:216.233
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:1.84
LogP (Chemaxon):2.79

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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