Q27145476

[object Object]
Name1,3-dipalmito-2-olein
WikidataQ27145476
Mol. formulaC53H100O6
CAS registry number-
Mol. weight833.3595

Representations

Temporary LOTUS idLTS0209555
Name1,3-dipalmito-2-olein
Canonical SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC
2D SMILESCCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC
IUPAC name1,3-bis(hexadecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate
InChIInChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-25-26-29-32-35-38-41-44-47-53(56)59-50(48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2)49-58-52(55)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3/h25-26,50H,4-24,27-49H2,1-3H3/b26-25-
InChIKeyFDCOHGHEADZEGF-QPLCGJKRSA-N
Deep SMILEScould not be computed
Murcko Frameworknot applicable

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fabaceae  Leucaena  Leucaena leucocephala Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Fatty acidsGlycerolipidsTriacylglycerols

Molecular Properties

Total atom number159
Heavy atom number59
Bond count58
Number of carbons53
Minimal number of rings0
Maximal number of rings0

Molecular Descriptors

NP-likeness score 1.01
Alogp19.99
Alogp2399.58
Apol 164.7713
Bpol 117.9427
EccentricConnectivityIndexDescriptor 3193
FmfDescriptor 0
Fsp3 0.9057
FragmentComplexityDescriptor 21542.06
PetitjeanNumber 0.4865
LipinskiRuleOf5Failures 3
WienerPathNumber25060
Xlogp 23.912
ZagrebIndex 238
TopoPSA 78.9