LOTUS: Natural Products Online

Q82969533

[object Object]

Name	Heptadeca-1,8,15-trien-11,13-diyne
Wikidata	Q82969533
Mol. formula	C17H22
CAS registry number	-
Mol. weight	226.3572

Representations

Temporary LOTUS id	LTS0212200
Name	Heptadeca-1,8,15-trien-11,13-diyne
Canonical SMILES	C=CCCCCCC=CCC#CC#CC=CC
2D SMILES	C=CCCCCCC=CCC#CC#CC=CC
IUPAC name	heptadeca-1,8,15-trien-11,13-diyne
InChI	InChI=1S/C17H22/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-4,6,15,17H,1,5,7,9,11,13,16H2,2H3
InChIKey	OJWVHJFAQCYGMT-UHFFFAOYSA-N
Deep SMILES	could not be computed
Murcko Framework	not applicable

Organism taxonomy

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Asteraceae	Leucanthemum	Leucanthemum vulgare

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Erigeron	Erigeron philadelphicus

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Leucanthemum	Leucanthemum maximum

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Asteraceae	Chrysanthemum	Chrysanthemum maximum
Plantae	Tracheophyta	Asteraceae	Leucanthemum	Leucanthemum maximum

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Solidago	Solidago virgaurea

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Dahlia	Dahlia merckii

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Aster	Aster bellidiastrum

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Asteraceae	Aster	Aster bellidiastrum
Plantae	Tracheophyta	Asteraceae	Bellidiastrum	Bellidiastrum michelii

Chemical ontology

Pathway	Superclass	Class
Fatty acids	Fatty acyls	Hydrocarbons

Molecular Properties

Total atom number	39
Heavy atom number	17
Bond count	16
Number of carbons	17
Minimal number of rings	0
Maximal number of rings	0

Molecular Descriptors

NP-likeness score	1
Alogp	6.2
Alogp2	38.48
Apol	44.5894
Bpol	24.0506
EccentricConnectivityIndexDescriptor	384
FmfDescriptor	0
Fsp3	0.4118
FragmentComplexityDescriptor	1172
PetitjeanNumber	0.5
LipinskiRuleOf5Failures	1
WienerPathNumber	816
Xlogp	7.623
ZagrebIndex	62
TopoPSA	0