Chemical ID: 6325472

CCCCCOc1cccc(c1)C=O
Chemical ID:
6325472
Name [?]:
3-pentoxybenzaldehyde
SMILES [?]:
CCCCCOc1cccc(c1)C=O
InChi [?]:
InChI=1/C12H16O2/c1-2-3-4-8-14-12-7-5-6-11(9-12)10-13/h5-7,9-10H,2-4,8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,4,9,10,8,5,12,13,11,7,14,6/rA:14nCCCCCOCCCCCCCO/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s11;d13;/rC:;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H16O2
All Atoms:14
Heavy Atoms:14
Chiral Atoms:0
ZAP Information [?]
Total:7.04031
Area:403.753
Solvation:-3.05351
Coulombic:-16.0817
Bond Count [?]
All:14
Single:10
Double:4
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:192.254
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:3.55
LogP (Chemaxon):3.07

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue