Q105024281

[object Object]
Name2-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)hept-2-en-1-yl 4-methylpentanoate
WikidataQ105024281
Mol. formulaC21H34O2
CAS registry number-
Mol. weight318.4942

Representations

Temporary LOTUS idLTS0094853
Name2-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)hept-2-en-1-yl 4-methylpentanoate
Canonical SMILESCC1=CC=C(C(C)CCC=C(C)COC(=O)CCC(C)C)CC1
2D SMILESCC1=CC=C(C(C)CCC=C(C)COC(=O)CCC(C)C)CC1
IUPAC name2-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)hept-2-en-1-yl 4-methylpentanoate
InChIInChI=1S/C21H34O2/c1-16(2)9-14-21(22)23-15-18(4)7-6-8-19(5)20-12-10-17(3)11-13-20/h7,10,12,16,19H,6,8-9,11,13-15H2,1-5H3
InChIKeyGYZWFKRGEXLHOG-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkC=1C=CCCC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Pulicaria  Pulicaria gnaphalodes Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsBisabolane sesquiterpenoids

Molecular Properties

Total atom number57
Heavy atom number23
Bond count23
Number of carbons21
Minimal number of rings1
Maximal number of rings1

Molecular Descriptors

NP-likeness score 1.01
Alogp6.39
Alogp240.89
Apol 61.235
Bpol 40.043
EccentricConnectivityIndexDescriptor 563
FmfDescriptor 0.2609
Fsp3 0.6667
FragmentComplexityDescriptor 2743.02
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber1576
Xlogp 6.231
ZagrebIndex 104
TopoPSA 26.3