Q104252493

[object Object]
Name3-butyl-4-hydroxy-4,5-dihydro-3h-2-benzofuran-1-one
WikidataQ104252493
Mol. formulaC12H16O3
CAS registry number-
Mol. weight208.2541

Representations

Temporary LOTUS idLTS0148385
Name3-butyl-4-hydroxy-4,5-dihydro-3h-2-benzofuran-1-one
Canonical SMILESCCCCC1OC(=O)C2=C1C(O)CC=C2
2D SMILESCCCCC1OC(=O)C2=C1C(O)CC=C2
IUPAC name3-butyl-4-hydroxy-1,3,4,5-tetrahydro-2-benzofuran-1-one
InChIInChI=1S/C12H16O3/c1-2-3-7-10-11-8(12(14)15-10)5-4-6-9(11)13/h4-5,9-10,13H,2-3,6-7H2,1H3
InChIKeyBPZGLXVGANTPTC-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC=2C=CCCC2C1

Organism taxonomy


KingdomPhylumFamilyGenusSpeciesLink to taxonomy
 Plantae  Tracheophyta  Apiaceae  Oreocome  Oreocome striata 
Ref:

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apiaceae  Angelica  Angelica sinensis Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
PolyketidesCyclic polyketidesPhthalide derivatives

Molecular Properties

Total atom number31
Heavy atom number15
Bond count16
Number of carbons12
Minimal number of rings2
Maximal number of rings3

Molecular Descriptors

NP-likeness score 0.97
Alogp2.09
Alogp24.36
Apol 34.1947
Bpol 20.3653
EccentricConnectivityIndexDescriptor 193
FmfDescriptor 0.6
Fsp3 0.5833
FragmentComplexityDescriptor 814.03
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber353
Xlogp 1.613
ZagrebIndex 76
TopoPSA 46.53