Q105338035

[object Object]
Name[(6r)-4,4,6-trimethylcyclohex-1-en-1-yl]methyl propanoate
WikidataQ105338035
Mol. formulaC13H22O2
CAS registry number-
Mol. weight210.3131

Representations

Temporary LOTUS idLTS0211636
Name[(6r)-4,4,6-trimethylcyclohex-1-en-1-yl]methyl propanoate
Canonical SMILESCCC(=O)OCC1=CCC(C)(C)C[C@H]1C
2D SMILESCCC(=O)OCC1=CCC(C)(C)CC1C
IUPAC name[(6R)-4,4,6-trimethylcyclohex-1-en-1-yl]methyl propanoate
InChIInChI=1S/C13H22O2/c1-5-12(14)15-9-11-6-7-13(3,4)8-10(11)2/h6,10H,5,7-9H2,1-4H3/t10-/m1/s1
InChIKeyXOZBCNJUNGIXPL-SNVBAGLBSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=CCCCC1

Organism taxonomy


KingdomPhylumFamilyGenusSpeciesLink to taxonomy
 Plantae  Tracheophyta  Apiaceae  Ferula  Ferula ferulioides 
Ref:

Chemical ontology


PathwaySuperclassClass
Terpenoids|Terpenoids|Monoterpenoids|Monocyclic monoterpenoids

Molecular Properties

Total atom number37
Heavy atom number15
Bond count15
Number of carbons13
Minimal number of rings1
Maximal number of rings1

Molecular Descriptors

NP-likeness score 1.01
Alogp3.4
Alogp211.59
Apol 39.1534
Bpol 26.9246
EccentricConnectivityIndexDescriptor 206
FmfDescriptor 0.4
Fsp3 0.7692
FragmentComplexityDescriptor 1159.02
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 0
WienerPathNumber398
Xlogp 3.69
ZagrebIndex 72
TopoPSA 26.3