Summary

IMPPAT Phytochemical identifier: IMPHY015891

Phytochemical name: 3-Pentadecylphenol

Synonymous chemical names:
phenol, 3-pentadecyl

External chemical identifiers:
CID:68146, ChEMBL:CHEMBL34689, ChEBI:174189, ZINC:ZINC000006845726, FDASRS:J10ATZ45ZU, SureChEMBL:SCHEMBL135991, MolPort-003-959-262

---

Chemical structure information

SMILES:
CCCCCCCCCCCCCCCc1cccc(c1)O

InChI:
InChI=1S/C21H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h15,17-19,22H,2-14,16H2,1H3

InChIKey:
PTFIPECGHSYQNR-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCcccccc6)O

Functional groups:
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: Phenols

ClassyFire Subclass: 1-hydroxy-4-unsubstituted benzenoids

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Aromatic polyketides

NP Classifier Class: Catechols with side chains

NP-Likeness score: 0.37

---

Chemical structure download