Q105166953

[object Object]
Name4,8,11,11-tetramethylbicyclo[8.1.0]undeca-4,8-dien-2-yl 2-methylbut-2-enoate
WikidataQ105166953
Mol. formulaC20H30O2
CAS registry number-
Mol. weight302.4518

Representations

Temporary LOTUS idLTS0216862
Name4,8,11,11-tetramethylbicyclo[8.1.0]undeca-4,8-dien-2-yl 2-methylbut-2-enoate
Canonical SMILESCC=C(C)C(=O)OC1CC(C)=CCCC(C)=CC2C1C2(C)C
2D SMILESCC=C(C)C(=O)OC1CC(C)=CCCC(C)=CC2C1C2(C)C
IUPAC name4,8,11,11-tetramethylbicyclo[8.1.0]undeca-4,8-dien-2-yl 2-methylbut-2-enoate
InChIInChI=1S/C20H30O2/c1-7-15(4)19(21)22-17-12-14(3)10-8-9-13(2)11-16-18(17)20(16,5)6/h7,10-11,16-18H,8-9,12H2,1-6H3
InChIKeyMLQMIURMODQIOF-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=CCCC2CC2C=CCC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Stylotrichium  Stylotrichium rotundifolium Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Senecio  Senecio crassissimus Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Curio  Curio talinoides Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsBicyclogermacrane sesquiterpenoids

Molecular Properties

Total atom number52
Heavy atom number22
Bond count23
Number of carbons20
Minimal number of rings2
Maximal number of rings3

Molecular Descriptors

NP-likeness score 0.98
Alogp5.46
Alogp229.76
Apol 56.8078
Bpol 35.6702
EccentricConnectivityIndexDescriptor 348
FmfDescriptor 0.5
Fsp3 0.65
FragmentComplexityDescriptor 2347.02
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber1009
Xlogp 5.44
ZagrebIndex 114
TopoPSA 26.3