Q104391909

[object Object]
Name6-{2-[(1e,6z,9z)-3,4-dihydroxydodeca-1,6,9-trien-1-yl]cyclopropyl}oxan-2-one
WikidataQ104391909
Mol. formulaC20H30O4
CAS registry number-
Mol. weight334.4506

Representations

Temporary LOTUS idLTS0151963
Name6-{2-[(1e,6z,9z)-3,4-dihydroxydodeca-1,6,9-trien-1-yl]cyclopropyl}oxan-2-one
Canonical SMILESCC/C=C\C/C=C\CC(O)C(O)/C=C/C1CC1C1CCCC(=O)O1
2D SMILESCCC=CCC=CCC(O)C(O)C=CC1CC1C1CCCC(=O)O1
IUPAC name6-{2-[(1E,6Z,9Z)-3,4-dihydroxydodeca-1,6,9-trien-1-yl]cyclopropyl}oxan-2-one
InChIInChI=1S/C20H30O4/c1-2-3-4-5-6-7-9-17(21)18(22)13-12-15-14-16(15)19-10-8-11-20(23)24-19/h3-4,6-7,12-13,15-19,21-22H,2,5,8-11,14H2,1H3/b4-3-,7-6-,13-12+
InChIKeyCSCYAKXHEJWOGS-CXEGVAJHSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCCCC1C2CC2

Organism taxonomy


DomainKingdomPhylumGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Rhodophyta  Constantinea  Constantinea simplex Wikidata logo
 Eukaryota  Archaeplastida  Rhodophyta  Constantinea  Constantinea rosa-marina Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Fatty acidsDocosanoids-

Molecular Properties

Total atom number54
Heavy atom number24
Bond count25
Number of carbons20
Minimal number of rings2
Maximal number of rings2

Molecular Descriptors

NP-likeness score 1.01
Alogp3.45
Alogp211.9
Apol 58.4118
Bpol 35.6702
EccentricConnectivityIndexDescriptor 649
FmfDescriptor 0.375
Fsp3 0.65
FragmentComplexityDescriptor 2473.04
PetitjeanNumber 0.4706
LipinskiRuleOf5Failures 0
WienerPathNumber1781
Xlogp 3.696
ZagrebIndex 114
TopoPSA 66.76