Q105024869

[object Object]
Name(3e)-5-(2-methylprop-1-en-1-yl)-3-(4-oxopentylidene)oxolan-2-one
WikidataQ105024869
Mol. formulaC13H18O3
CAS registry number-
Mol. weight222.2807

Representations

Temporary LOTUS idLTS0017132
Name(3e)-5-(2-methylprop-1-en-1-yl)-3-(4-oxopentylidene)oxolan-2-one
Canonical SMILESCC(=O)CC/C=C1\CC(C=C(C)C)OC1=O
2D SMILESCC(=O)CCC=C1CC(C=C(C)C)OC1=O
IUPAC name(3E)-5-(2-methylprop-1-en-1-yl)-3-(4-oxopentylidene)oxolan-2-one
InChIInChI=1S/C13H18O3/c1-9(2)7-12-8-11(13(15)16-12)6-4-5-10(3)14/h6-7,12H,4-5,8H2,1-3H3/b11-6+
InChIKeyHAGKOYTUAINBNR-IZZDOVSWSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCCC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Heteroplexis  Heteroplexis microcephala Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsPhytane diterpenoids

Molecular Properties

Total atom number34
Heavy atom number16
Bond count16
Number of carbons13
Minimal number of rings1
Maximal number of rings1

Molecular Descriptors

NP-likeness score 1
Alogp2.25
Alogp25.04
Apol 37.2883
Bpol 23.5097
EccentricConnectivityIndexDescriptor 239
FmfDescriptor 0.3125
Fsp3 0.5385
FragmentComplexityDescriptor 916.03
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber507
Xlogp 1.586
ZagrebIndex 74
TopoPSA 43.37