Q104915310

[object Object]
Name(2e)-4-[(1s,3s,6r)-3-isopropyl-6-methyl-2-oxocyclohexyl]-2-methylbut-2-enal
WikidataQ104915310
Mol. formulaC15H24O2
CAS registry number-
Mol. weight236.3504

Representations

Temporary LOTUS idLTS0217550
Name(2e)-4-[(1s,3s,6r)-3-isopropyl-6-methyl-2-oxocyclohexyl]-2-methylbut-2-enal
Canonical SMILESC/C(C=O)=C\C[C@@H]1C(=O)[C@H](C(C)C)CC[C@H]1C
2D SMILESCC(C=O)=CCC1C(=O)C(C(C)C)CCC1C
IUPAC name(2E)-2-methyl-4-[(1S,3S,6R)-6-methyl-2-oxo-3-(propan-2-yl)cyclohexyl]but-2-enal
InChIInChI=1S/C15H24O2/c1-10(2)13-8-6-12(4)14(15(13)17)7-5-11(3)9-16/h5,9-10,12-14H,6-8H2,1-4H3/b11-5+/t12-,13+,14+/m1/s1
InChIKeyANNXGWUSDOUWBS-XMASSBRRSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1CCCCC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Jungermanniaceae  Jungermannia  Jungermannia infusca Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoids-

Molecular Properties

Total atom number41
Heavy atom number17
Bond count17
Number of carbons15
Minimal number of rings1
Maximal number of rings1

Molecular Descriptors

NP-likeness score 1.03
Alogp3.6
Alogp212.93
Apol 44.007
Bpol 28.153
EccentricConnectivityIndexDescriptor 234
FmfDescriptor 0.3529
Fsp3 0.7333
FragmentComplexityDescriptor 1409.02
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 0
WienerPathNumber534
Xlogp 3.075
ZagrebIndex 80
TopoPSA 34.14