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Chemical ID: 4269664
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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Experimental Annotations
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Descriptor Annotations
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