Q27116669

[object Object]
Name6-octadecenoic acid
WikidataQ27116669
Mol. formulaC18H34O2
CAS registry number-
Mol. weight282.462

Representations

Temporary LOTUS idLTS0109168
Name6-octadecenoic acid
Canonical SMILESCCCCCCCCCCCC=CCCCCC(=O)O
2D SMILESCCCCCCCCCCCC=CCCCCC(=O)O
IUPAC nameoctadec-6-enoic acid
InChIInChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)
InChIKeyCNVZJPUDSLNTQU-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko Frameworknot applicable

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apiaceae  Myrrhis  Myrrhis odorata Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apiaceae  Carum  Carum carvi Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Fatty acidsFatty Acids and ConjugatesUnsaturated fatty acids

Molecular Properties

Total atom number54
Heavy atom number20
Bond count19
Number of carbons18
Minimal number of rings0
Maximal number of rings0

Molecular Descriptors

NP-likeness score 1.3
Alogp6.84
Alogp246.72
Apol 55.955
Bpol 38.127
EccentricConnectivityIndexDescriptor 521
FmfDescriptor 0
Fsp3 0.8333
FragmentComplexityDescriptor 2429.02
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber1313
Xlogp 8.192
ZagrebIndex 76
TopoPSA 37.3