Q104910260

[object Object]
Name(12e)-14-(pent-2-en-1-yl)-1-oxacyclotetradeca-10,12-dien-2-one
WikidataQ104910260
Mol. formulaC18H28O2
CAS registry number-
Mol. weight276.4144

Representations

Temporary LOTUS idLTS0070934
Name(12e)-14-(pent-2-en-1-yl)-1-oxacyclotetradeca-10,12-dien-2-one
Canonical SMILESCCC=CCC1/C=C/C=CCCCCCCCC(=O)O1
2D SMILESCCC=CCC1C=CC=CCCCCCCCC(=O)O1
IUPAC name(12E)-14-(pent-2-en-1-yl)-1-oxacyclotetradeca-10,12-dien-2-one
InChIInChI=1S/C18H28O2/c1-2-3-11-14-17-15-12-9-7-5-4-6-8-10-13-16-18(19)20-17/h3,7,9,11-12,15,17H,2,4-6,8,10,13-14,16H2,1H3/b9-7?,11-3?,15-12+
InChIKeyAEOCGZGNXNIVTO-GLVBUJDASA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC=CC=CCCCCCCCC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Metazoa  Arthropoda  Nymphalidae  Heliconius  Heliconius cydno Wikidata logo
 Eukaryota  Metazoa  Arthropoda  Nymphalidae  Heliconius  Heliconius pachinus Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Fatty acidsFatty esters-

Molecular Properties

Total atom number48
Heavy atom number20
Bond count20
Number of carbons18
Minimal number of rings1
Maximal number of rings1

Molecular Descriptors

NP-likeness score 1.01
Alogp5.45
Alogp229.74
Apol 51.9542
Bpol 33.4838
EccentricConnectivityIndexDescriptor 356
FmfDescriptor 0.7
Fsp3 0.6111
FragmentComplexityDescriptor 1924.02
PetitjeanNumber 0.4167
LipinskiRuleOf5Failures 1
WienerPathNumber911
Xlogp 6.233
ZagrebIndex 84
TopoPSA 26.3