Q105378779

[object Object]
NameMethyl (3s)-3-(acetyloxy)-16-methylheptadecanoate
WikidataQ105378779
Mol. formulaC21H40O4
CAS registry number-
Mol. weight356.5407

Representations

Temporary LOTUS idLTS0177244
NameMethyl (3s)-3-(acetyloxy)-16-methylheptadecanoate
Canonical SMILESCOC(=O)C[C@H](CCCCCCCCCCCCC(C)C)OC(C)=O
2D SMILESCOC(=O)CC(CCCCCCCCCCCCC(C)C)OC(C)=O
IUPAC namemethyl (3S)-3-(acetyloxy)-16-methylheptadecanoate
InChIInChI=1S/C21H40O4/c1-18(2)15-13-11-9-7-5-6-8-10-12-14-16-20(25-19(3)22)17-21(23)24-4/h18,20H,5-17H2,1-4H3/t20-/m0/s1
InChIKeyZKWLTUFZOPIFMI-FQEVSTJZSA-N
Deep SMILEScould not be computed
Murcko Frameworknot applicable

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Lavandula  Lavandula gibsonii Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Fatty acidsFatty estersWax monoesters

Molecular Properties

Total atom number65
Heavy atom number25
Bond count24
Number of carbons21
Minimal number of rings0
Maximal number of rings0

Molecular Descriptors

NP-likeness score 1.01
Alogp6.6
Alogp243.61
Apol 66.8397
Bpol 49.4763
EccentricConnectivityIndexDescriptor 680
FmfDescriptor 0
Fsp3 0.9048
FragmentComplexityDescriptor 3496.04
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber2214
Xlogp 8.256
ZagrebIndex 102
TopoPSA 52.6