Summary

IMPPAT Phytochemical identifier: IMPHY017529

Phytochemical name: 2-Heptanone, 6-(3,5-dimethyl-2-furanyl)-6-methyl-

Synonymous chemical names:
6-(3,5-dimethylfuran-2-yl)-6-methylheptan-2-one

External chemical identifiers:
CID:586160

---

Chemical structure information

SMILES:
CC(=O)CCCC(c1oc(cc1C)C)(C)C

InChI:
InChI=1S/C14H22O2/c1-10-9-12(3)16-13(10)14(4,5)8-6-7-11(2)15/h9H,6-8H2,1-5H3

InChIKey:
GAEUMLKQZGQFJB-UHFFFAOYSA-N

DeepSMILES:
CC=O)CCCCcoccc5C)))C))))C)C

Functional groups:
CC(C)=O, coc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccoc1

Scaffold Graph/Node level:
C1CCOC1

Scaffold Graph level:
C1CCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Heteroaromatic compounds

NP-Likeness score: 0.356

---

Chemical structure download