Q425161

[object Object]
NameMesitylene
WikidataQ425161
Mol. formulaC9H12
CAS registry number-
Mol. weight120.1919

Representations

Temporary LOTUS idLTS0113640
NameMesitylene
Canonical SMILESCc1cc(C)cc(C)c1
2D SMILESCc1cc(C)cc(C)c1
IUPAC name1,3,5-trimethylbenzene
InChIInChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3
InChIKeyAUHZEENZYGFFBQ-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccccc1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Brassicaceae  Lepidium  Lepidium meyenii Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apiaceae  Ferulago  Ferulago nodosa Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Polyketides--

Molecular Properties

Total atom number21
Heavy atom number9
Bond count9
Number of carbons9
Minimal number of rings1
Maximal number of rings1

Molecular Descriptors

NP-likeness score 1
Alogp3.29
Alogp210.81
Apol 23.8415
Bpol 13.1185
EccentricConnectivityIndexDescriptor 63
FmfDescriptor 0.6667
Fsp3 0.3333
FragmentComplexityDescriptor 369
PetitjeanNumber 0.25
LipinskiRuleOf5Failures 0
WienerPathNumber84
Xlogp 3.333
ZagrebIndex 42
TopoPSA 0