Q105145311

[object Object]
NameMethyl 11,13-dihydroxytetracos-9-enoate
WikidataQ105145311
Mol. formulaC25H48O4
CAS registry number-
Mol. weight412.6472

Representations

Temporary LOTUS idLTS0133724
NameMethyl 11,13-dihydroxytetracos-9-enoate
Canonical SMILESCCCCCCCCCCCC(O)CC(O)C=CCCCCCCCC(=O)OC
2D SMILESCCCCCCCCCCCC(O)CC(O)C=CCCCCCCCC(=O)OC
IUPAC namemethyl 11,13-dihydroxytetracos-9-enoate
InChIInChI=1S/C25H48O4/c1-3-4-5-6-7-8-10-13-16-19-23(26)22-24(27)20-17-14-11-9-12-15-18-21-25(28)29-2/h17,20,23-24,26-27H,3-16,18-19,21-22H2,1-2H3
InChIKeyKRZGFAXNBVEHQE-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko Frameworknot applicable

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Euphorbiaceae  Baliospermum  Baliospermum solanifolium Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Fatty acidsFatty Acids and ConjugatesHydroxy fatty acids

Molecular Properties

Total atom number77
Heavy atom number29
Bond count28
Number of carbons25
Minimal number of rings0
Maximal number of rings0

Molecular Descriptors

NP-likeness score 1.01
Alogp7.36
Alogp254.18
Apol 79.2141
Bpol 55.3479
EccentricConnectivityIndexDescriptor 1041
FmfDescriptor 0
Fsp3 0.88
FragmentComplexityDescriptor 4964.04
PetitjeanNumber 0.48
LipinskiRuleOf5Failures 2
WienerPathNumber3652
Xlogp 8.656
ZagrebIndex 116
TopoPSA 66.76