Summary

IMPPAT Phytochemical identifier: IMPHY015266

Phytochemical name: 2-Hydroxy-2,4,4-trimethyl-3-(3-methylbuta-1,3-dienyl)cyclohexanone

Synonymous chemical names:
2-hydroxy-2,4,4-trimethyl-3-(3-methylbuta-1,3-dienyl) cyclohexanone

External chemical identifiers:
CID:5363147

---

Chemical structure information

SMILES:
CC(=C)/C=C/C1C(C)(C)CCC(=O)C1(C)O

InChI:
InChI=1S/C14H22O2/c1-10(2)6-7-11-13(3,4)9-8-12(15)14(11,5)16/h6-7,11,16H,1,8-9H2,2-5H3/b7-6+

InChIKey:
UGZKYQOKFFIKII-VOTSOKGWSA-N

DeepSMILES:
CC=C)/C=C/CCC)C)CCC=O)C6C)O

Functional groups:
C=C(C)/C=C/C, CC(C)=O, CO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCCC1

Scaffold Graph/Node level:
OC1CCCCC1

Scaffold Graph level:
CC1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Apocarotenoids

NP-Likeness score: 2.823

---

Chemical structure download