Q105218945

[object Object]
Name(3e)-4-(3,4-dimethoxyphenyl)but-3-en-1-yl hexadecanoate
WikidataQ105218945
Mol. formulaC28H46O4
CAS registry number-
Mol. weight446.6635

Representations

Temporary LOTUS idLTS0149970
Name(3e)-4-(3,4-dimethoxyphenyl)but-3-en-1-yl hexadecanoate
Canonical SMILESCCCCCCCCCCCCCCCC(=O)OCC/C=C/c1ccc(OC)c(OC)c1
2D SMILESCCCCCCCCCCCCCCCC(=O)OCCC=Cc1ccc(OC)c(OC)c1
IUPAC name(3E)-4-(3,4-dimethoxyphenyl)but-3-en-1-yl hexadecanoate
InChIInChI=1S/C28H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-28(29)32-23-18-17-19-25-21-22-26(30-2)27(24-25)31-3/h17,19,21-22,24H,4-16,18,20,23H2,1-3H3/b19-17+
InChIKeyQDSIDCUOMBBSAD-HTXNQAPBSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccccc1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Zingiberaceae  Zingiber  Zingiber montanum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
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Molecular Properties

Total atom number78
Heavy atom number32
Bond count32
Number of carbons28
Minimal number of rings1
Maximal number of rings1

Molecular Descriptors

NP-likeness score 1
Alogp8.96
Alogp280.25
Apol 83.1605
Bpol 56.9935
EccentricConnectivityIndexDescriptor 1276
FmfDescriptor 0.1875
Fsp3 0.6786
FragmentComplexityDescriptor 5092.04
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber4743
Xlogp 10.134
ZagrebIndex 136
TopoPSA 44.76