Summary

IMPPAT Phytochemical identifier: IMPHY005072

Phytochemical name: (5E)-1-Phenyl-5-heptene-1,3-diyn-7-ol acetate

Synonymous chemical names:
ac-(e)-7-phenyl-2-heptene-4,6-diyn-1-ol

External chemical identifiers:
CID:23274467

---

Chemical structure information

SMILES:
CC(=O)OC/C=C/C#CC#Cc1ccccc1

InChI:
InChI=1S/C15H12O2/c1-14(16)17-13-9-4-2-3-6-10-15-11-7-5-8-12-15/h4-5,7-9,11-12H,13H2,1H3/b9-4+

InChIKey:
JEAKICNMCJBNSA-RUDMXATFSA-N

DeepSMILES:
CC=O)OC/C=C/C#CC#Ccccccc6

Functional groups:
COC(C)=O, cC#CC#C/C=C/C

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty alcohol esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 1.568

---

Chemical structure download