Q105264761

[object Object]
Name(2e,5z)-2-methyl-6-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hepta-2,5-dienal
WikidataQ105264761
Mol. formulaC15H16O3
CAS registry number-
Mol. weight244.2863

Representations

Temporary LOTUS idLTS0118503
Name(2e,5z)-2-methyl-6-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hepta-2,5-dienal
Canonical SMILESCC1=CC(=O)C(/C(C)=C\C/C=C(\C)C=O)=CC1=O
2D SMILESCC(C=O)=CCC=C(C)C1=CC(=O)C(C)=CC1=O
IUPAC name(2E,5Z)-2-methyl-6-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hepta-2,5-dienal
InChIInChI=1S/C15H16O3/c1-10(9-16)5-4-6-11(2)13-8-14(17)12(3)7-15(13)18/h5-9H,4H2,1-3H3/b10-5+,11-6-
InChIKeyTUGXTSKUBLGSJF-NJWBCTSZSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=CCC=CC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Helianthus  Helianthus annuus Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Terpenoids|Terpenoids|Sesquiterpenoids|

Molecular Properties

Total atom number34
Heavy atom number18
Bond count18
Number of carbons15
Minimal number of rings1
Maximal number of rings1

Molecular Descriptors

NP-likeness score 1.05
Alogp2.75
Alogp27.57
Apol 39.4747
Bpol 20.3653
EccentricConnectivityIndexDescriptor 301
FmfDescriptor 0.3333
Fsp3 0.2667
FragmentComplexityDescriptor 850.03
PetitjeanNumber 0.4545
LipinskiRuleOf5Failures 0
WienerPathNumber680
Xlogp 1.581
ZagrebIndex 84
TopoPSA 51.21