Q105221263

[object Object]
Name(3s,4e,6e)-1-(acetyloxy)tetradeca-4,6-dien-8,10,12-triyn-3-yl (2z)-2-methylbut-2-enoate
WikidataQ105221263
Mol. formulaC21H22O4
CAS registry number-
Mol. weight338.3978

Representations

Temporary LOTUS idLTS0198684
Name(3s,4e,6e)-1-(acetyloxy)tetradeca-4,6-dien-8,10,12-triyn-3-yl (2z)-2-methylbut-2-enoate
Canonical SMILESCC#CC#CC#C/C=C/C=C/[C@H](CCOC(C)=O)OC(=O)/C(C)=C\C
2D SMILESCC#CC#CC#CC=CC=CC(CCOC(C)=O)OC(=O)C(C)=CC
IUPAC name(3S,4E,6E)-1-(acetyloxy)tetradeca-4,6-dien-8,10,12-triyn-3-yl (2Z)-2-methylbut-2-enoate
InChIInChI=1S/C21H22O4/c1-5-7-8-9-10-11-12-13-14-15-20(16-17-24-19(4)22)25-21(23)18(3)6-2/h6,12-15,20H,16-17H2,1-4H3/b13-12+,15-14+,18-6-/t20-/m1/s1
InChIKeyQHZNYIUZHDAGDF-LCGCMJHXSA-N
Deep SMILEScould not be computed
Murcko Frameworknot applicable

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Leontopodium  Leontopodium alpinum Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Filago  Filago congesta Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Fatty acidsFatty acylsFatty alcohols

Molecular Properties

Total atom number47
Heavy atom number25
Bond count24
Number of carbons21
Minimal number of rings0
Maximal number of rings0

Molecular Descriptors

NP-likeness score 0.99
Alogp4.76
Alogp222.62
Apol 54.8374
Bpol 29.7986
EccentricConnectivityIndexDescriptor 606
FmfDescriptor 0
Fsp3 0.3333
FragmentComplexityDescriptor 1516.04
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber1998
Xlogp 5.213
ZagrebIndex 102
TopoPSA 52.6