Q104375767

[object Object]
Name5-methoxy-4,6,6-trimethyl-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione
WikidataQ104375767
Mol. formulaC14H20O4
CAS registry number-
Mol. weight252.3067

Representations

Temporary LOTUS idLTS0055412
Name5-methoxy-4,6,6-trimethyl-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione
Canonical SMILESCOC1=C(C)C(=O)C(C(=O)C(C)C)C(=O)C1(C)C
2D SMILESCOC1=C(C)C(=O)C(C(=O)C(C)C)C(=O)C1(C)C
IUPAC name5-methoxy-4,6,6-trimethyl-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione
InChIInChI=1S/C14H20O4/c1-7(2)10(15)9-11(16)8(3)13(18-6)14(4,5)12(9)17/h7,9H,1-6H3
InChIKeyWZXQWLWGLWIQGK-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=CCCCC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Myrtaceae  Baeckea  Baeckea frutescens Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Myrtaceae  Eucalyptus  Eucalyptus camfieldii Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Myrtaceae  Eucalyptus  Eucalyptus cloeziana Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
PolyketidesCyclic polyketidesSimple cyclic polyketides

Molecular Properties

Total atom number38
Heavy atom number18
Bond count18
Number of carbons14
Minimal number of rings1
Maximal number of rings1

Molecular Descriptors

NP-likeness score 1.14
Alogp1.53
Alogp22.35
Apol 41.1839
Bpol 26.6541
EccentricConnectivityIndexDescriptor 204
FmfDescriptor 0.3333
Fsp3 0.6429
FragmentComplexityDescriptor 1138.04
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber532
Xlogp 0.696
ZagrebIndex 92
TopoPSA 60.44