LOTUS: Natural Products Online

Q105275481

[object Object]

Name	Deca-2,8-dien-4,6-diyn-1-yl acetate
Wikidata	Q105275481
Mol. formula	C12H12O2
CAS registry number	-
Mol. weight	188.2229

Representations

Temporary LOTUS id	LTS0204535
Name	Deca-2,8-dien-4,6-diyn-1-yl acetate
Canonical SMILES	CC=CC#CC#CC=CCOC(C)=O
2D SMILES	CC=CC#CC#CC=CCOC(C)=O
IUPAC name	deca-2,8-dien-4,6-diyn-1-yl acetate
InChI	InChI=1S/C12H12O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h3-4,9-10H,11H2,1-2H3
InChIKey	UMCLGRSXAWVDFB-UHFFFAOYSA-N
Deep SMILES	could not be computed
Murcko Framework	not applicable

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Felicia	Felicia fruticosa

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Asteraceae	Grindelia	Grindelia hirsutula
Plantae	Tracheophyta	Asteraceae	Grindelia	Grindelia camporum

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Grindelia	Grindelia hirsutula
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Grindelia	Grindelia camporum

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Asteraceae	Grindelia	Grindelia camporum
Eukaryota	Viridiplantae	Streptophyta	Asteraceae	Grindelia	Grindelia hirsutula

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Plagiocheilus	Plagiocheilus bogotensis

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Asteraceae	Plagiocheilus	Plagiocheilus bogotensis
Plantae	Tracheophyta	Asteraceae	Plagiocheilus	Plagiocheilus bogotensis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Metazoa	Arthropoda	Anthomyiidae	Delia	Delia coronariae
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Grindelia	Grindelia hirsutula
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Grindelia	Grindelia stricta

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Asteraceae	Grindelia	Grindelia hirsutula
Eukaryota	Viridiplantae	Streptophyta	Asteraceae	Grindelia	Grindelia stricta

Chemical ontology

Pathway	Superclass	Class
Fatty acids	Fatty acyls	Hydrocarbons

Molecular Properties

Total atom number	26
Heavy atom number	14
Bond count	13
Number of carbons	12
Minimal number of rings	0
Maximal number of rings	0

Molecular Descriptors

NP-likeness score	1.01
Alogp	2.69
Alogp2	7.23
Apol	30.7255
Bpol	15.9925
EccentricConnectivityIndexDescriptor	239
FmfDescriptor	0
Fsp3	0.25
FragmentComplexityDescriptor	443.02
PetitjeanNumber	0.5
LipinskiRuleOf5Failures	0
WienerPathNumber	444
Xlogp	3.394
ZagrebIndex	52
TopoPSA	26.3