Q27236683

[object Object]
Name(4e)-oct-4-en-3-one
WikidataQ27236683
Mol. formulaC8H14O
CAS registry number-
Mol. weight126.1965

Representations

Temporary LOTUS idLTS0249349
Name(4e)-oct-4-en-3-one
Canonical SMILESCCC/C=C/C(=O)CC
2D SMILESCCCC=CC(=O)CC
IUPAC name(4E)-oct-4-en-3-one
InChIInChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h6-7H,3-5H2,1-2H3/b7-6+
InChIKeyJPTOCTSNXXKSSN-VOTSOKGWSA-N
Deep SMILEScould not be computed
Murcko Frameworknot applicable

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Origanum  Origanum sipyleum Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Platostoma  Platostoma africanum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Fatty acidsFatty acylsOxygenated hydrocarbons

Molecular Properties

Total atom number23
Heavy atom number9
Bond count8
Number of carbons8
Minimal number of rings0
Maximal number of rings0

Molecular Descriptors

NP-likeness score 1.05
Alogp2.44
Alogp25.93
Apol 24.2171
Bpol 16.2629
EccentricConnectivityIndexDescriptor 85
FmfDescriptor 0
Fsp3 0.625
FragmentComplexityDescriptor 412.01
PetitjeanNumber 0.4286
LipinskiRuleOf5Failures 0
WienerPathNumber110
Xlogp 2.284
ZagrebIndex 32
TopoPSA 17.07