Chemical ID: 4269664

CC(Cc1ccc2c(c1)OCO2)C=O
Chemical ID:
4269664
Name [?]:
3-benzo[1,3]dioxol-5-yl-2-methyl-propanal
SMILES [?]:
CC(Cc1ccc2c(c1)OCO2)C=O
InChi [?]:
InChI=1/C11H12O3/c1-8(6-12)4-9-2-3-10-11(5-9)14-7-13-10/h2-3,5-6,8H,4,7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,5,6,3,9,13,11,2,4,7,8,14,12,10/rA:14cCCCCCCCCCOCOCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;s7s11;s2;d13;/rC:;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C11H12O3
All Atoms:14
Heavy Atoms:14
Chiral Atoms:1
ZAP Information [?]
Total:5.31314
Area:364.054
Solvation:-3.7882
Coulombic:-23.2055
Bond Count [?]
All:15
Single:11
Double:4
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:192.211
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:2.08
LogP (Chemaxon):1.91

Name Annotations

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Descriptor Annotations

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