Summary

IMPPAT Phytochemical identifier: IMPHY017191

Phytochemical name: 2-Allyl-5-t-butylhydroquinone

Synonymous chemical names:
2-allyl-5-t-butylhydroquinone

External chemical identifiers:
CID:19820129, SureChEMBL:SCHEMBL9638122

---

Chemical structure information

SMILES:
C=CCc1cc(O)c(cc1O)C(C)(C)C

InChI:
InChI=1S/C13H18O2/c1-5-6-9-7-12(15)10(8-11(9)14)13(2,3)4/h5,7-8,14-15H,1,6H2,2-4H3

InChIKey:
FXHOYVABGHDKCB-UHFFFAOYSA-N

DeepSMILES:
C=CCcccO)ccc6O)))CC)C)C

Functional groups:
C=CC, cO

---

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: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Phenylpropanes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 1.201

---

Chemical structure download