Q15133281

[object Object]
NameIchthyothereol
WikidataQ15133281
Mol. formulaC14H14O2
CAS registry number-
Mol. weight214.2603

Representations

Temporary LOTUS idLTS0100904
NameIchthyothereol
Canonical SMILESCC#CC#CC#C/C=C/[C@@H]1OCCC[C@H]1O
2D SMILESCC#CC#CC#CC=CC1OCCCC1O
IUPAC name(2S,3R)-2-[(1E)-non-1-en-3,5,7-triyn-1-yl]oxan-3-ol
InChIInChI=1S/C14H14O2/c1-2-3-4-5-6-7-8-11-14-13(15)10-9-12-16-14/h8,11,13-15H,9-10,12H2,1H3/b11-8+/t13-,14+/m1/s1
InChIKeyWFJPISZWZQHNLX-GELOPOQCSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCCCC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Calea  Calea reticulata Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Dahlia  Dahlia coccinea Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Duhaldea  Duhaldea cuspidata Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Fatty acidsFatty acylsFatty alcohols

Molecular Properties

Total atom number30
Heavy atom number16
Bond count16
Number of carbons14
Minimal number of rings1
Maximal number of rings1

Molecular Descriptors

NP-likeness score 1
Alogp2.82
Alogp27.95
Apol 35.5791
Bpol 17.2209
EccentricConnectivityIndexDescriptor 300
FmfDescriptor 0.375
Fsp3 0.4286
FragmentComplexityDescriptor 660.02
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber576
Xlogp 2.746
ZagrebIndex 68
TopoPSA 29.46