Q104990332

[object Object]
NameButyl 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate
WikidataQ104990332
Mol. formulaC12H16O4
CAS registry number-
Mol. weight224.2535

Representations

Temporary LOTUS idLTS0104786
NameButyl 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate
Canonical SMILESCCCCOC(=O)CC1(O)C=CC(=O)C=C1
2D SMILESCCCCOC(=O)CC1(O)C=CC(=O)C=C1
IUPAC namebutyl 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate
InChIInChI=1S/C12H16O4/c1-2-3-8-16-11(14)9-12(15)6-4-10(13)5-7-12/h4-7,15H,2-3,8-9H2,1H3
InChIKeyDVSNLDWAUDAFNG-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=CCC=CC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Jacobaea  Jacobaea erucifolia Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
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Molecular Properties

Total atom number32
Heavy atom number16
Bond count16
Number of carbons12
Minimal number of rings1
Maximal number of rings1

Molecular Descriptors

NP-likeness score 1.45
Alogp1.3
Alogp21.69
Apol 34.9967
Bpol 21.3233
EccentricConnectivityIndexDescriptor 261
FmfDescriptor 0.375
Fsp3 0.5
FragmentComplexityDescriptor 784.04
PetitjeanNumber 0.4545
LipinskiRuleOf5Failures 0
WienerPathNumber501
Xlogp 1.373
ZagrebIndex 74
TopoPSA 63.6