Q105244901

[object Object]
Name9-hydroxyheptadeca-1,11,14-trien-8-yl acetate
WikidataQ105244901
Mol. formulaC19H32O3
CAS registry number-
Mol. weight308.4563

Representations

Temporary LOTUS idLTS0072868
Name9-hydroxyheptadeca-1,11,14-trien-8-yl acetate
Canonical SMILESC=CCCCCCC(OC(C)=O)C(O)CC=CCC=CCC
2D SMILESC=CCCCCCC(OC(C)=O)C(O)CC=CCC=CCC
IUPAC name9-hydroxyheptadeca-1,11,14-trien-8-yl acetate
InChIInChI=1S/C19H32O3/c1-4-6-8-10-12-13-15-18(21)19(22-17(3)20)16-14-11-9-7-5-2/h5-6,8,12-13,18-19,21H,2,4,7,9-11,14-16H2,1,3H3
InChIKeyRSVGLGCOMGQPBO-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko Frameworknot applicable

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Cirsium  Cirsium nipponicum Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Cirsium  Cirsium helenioides Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Fatty acidsFatty acylsFatty alcohols

Molecular Properties

Total atom number54
Heavy atom number22
Bond count21
Number of carbons19
Minimal number of rings0
Maximal number of rings0

Molecular Descriptors

NP-likeness score 1.01
Alogp5.02
Alogp225.22
Apol 57.1834
Bpol 37.8566
EccentricConnectivityIndexDescriptor 487
FmfDescriptor 0
Fsp3 0.6316
FragmentComplexityDescriptor 2347.03
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber1376
Xlogp 6.218
ZagrebIndex 88
TopoPSA 46.53