Q105160916

[object Object]
Name(8r,9e)-8-hydroxypentadec-9-en-11,13-diyn-2-one
WikidataQ105160916
Mol. formulaC15H20O2
CAS registry number-
Mol. weight232.3187

Representations

Temporary LOTUS idLTS0034007
Name(8r,9e)-8-hydroxypentadec-9-en-11,13-diyn-2-one
Canonical SMILESCC#CC#C/C=C/[C@H](O)CCCCCC(C)=O
2D SMILESCC#CC#CC=CC(O)CCCCCC(C)=O
IUPAC name(8R,9E)-8-hydroxypentadec-9-en-11,13-diyn-2-one
InChIInChI=1S/C15H20O2/c1-3-4-5-6-9-12-15(17)13-10-7-8-11-14(2)16/h9,12,15,17H,7-8,10-11,13H2,1-2H3/b12-9+/t15-/m0/s1
InChIKeyMBQRYCZVORMEPE-RZXPCSSPSA-N
Deep SMILEScould not be computed
Murcko Frameworknot applicable

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Echinacea  Echinacea pallida Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Echinacea  Echinacea pallida Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Echinacea  Echinacea pallida Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Echinacea  Echinacea simulata Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Echinacea  Echinacea pallida Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Fatty acidsFatty acylsFatty alcohols

Molecular Properties

Total atom number37
Heavy atom number17
Bond count16
Number of carbons15
Minimal number of rings0
Maximal number of rings0

Molecular Descriptors

NP-likeness score 1.03
Alogp3.25
Alogp210.57
Apol 41.3399
Bpol 22.8221
EccentricConnectivityIndexDescriptor 336
FmfDescriptor 0
Fsp3 0.5333
FragmentComplexityDescriptor 1024.02
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber746
Xlogp 3.181
ZagrebIndex 66
TopoPSA 37.3