Summary

IMPPAT Phytochemical identifier: IMPHY015556

Phytochemical name: Chrysanthenyl hexanoate

Synonymous chemical names:
chrysanthenyl hexanoate

External chemical identifiers:
CID:91751300

---

Chemical structure information

SMILES:
CCCCCC(=O)OC1C2CC=C(C1C2(C)C)C

InChI:
InChI=1S/C16H26O2/c1-5-6-7-8-13(17)18-15-12-10-9-11(2)14(15)16(12,3)4/h9,12,14-15H,5-8,10H2,1-4H3

InChIKey:
BYHBSLCRLQTEFD-UHFFFAOYSA-N

DeepSMILES:
CCCCCC=O)OCCCC=CC6C6C)C)))C

Functional groups:
CC=C(C)C, COC(C)=O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CC(C1)C2

Scaffold Graph/Node level:
C1CC2CC(C1)C2

Scaffold Graph level:
C1CC2CC(C1)C2

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Pinane monoterpenoids

NP-Likeness score: 2.118

---

Chemical structure download