Q105213337

[object Object]
Name(10e,12e,14e)-9,16-dioxooctadeca-10,12,14-trienoic acid
WikidataQ105213337
Mol. formulaC18H26O4
CAS registry number-
Mol. weight306.3973

Representations

Temporary LOTUS idLTS0118465
Name(10e,12e,14e)-9,16-dioxooctadeca-10,12,14-trienoic acid
Canonical SMILESCCC(=O)/C=C/C=C/C=C/C(=O)CCCCCCCC(=O)O
2D SMILESCCC(=O)C=CC=CC=CC(=O)CCCCCCCC(=O)O
IUPAC name(10E,12E,14E)-9,16-dioxooctadeca-10,12,14-trienoic acid
InChIInChI=1S/C18H26O4/c1-2-16(19)12-8-6-7-10-14-17(20)13-9-4-3-5-11-15-18(21)22/h6-8,10,12,14H,2-5,9,11,13,15H2,1H3,(H,21,22)/b7-6+,12-8+,14-10+
InChIKeyPQPRTPXWQQQKJC-KDXRDGMUSA-N
Deep SMILEScould not be computed
Murcko Frameworknot applicable

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Helianthus  Helianthus hirsutus Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Fatty acids|Fatty acidsOctadecanoids|Fatty Acids and ConjugatesOther Octadecanoids|Oxo fatty acids

Molecular Properties

Total atom number48
Heavy atom number22
Bond count21
Number of carbons18
Minimal number of rings0
Maximal number of rings0

Molecular Descriptors

NP-likeness score 1.32
Alogp3.66
Alogp213.42
Apol 52.2246
Bpol 31.2974
EccentricConnectivityIndexDescriptor 573
FmfDescriptor 0
Fsp3 0.5
FragmentComplexityDescriptor 1747.04
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber1616
Xlogp 3.12
ZagrebIndex 88
TopoPSA 71.44