Summary

IMPPAT Phytochemical identifier: IMPHY017561

Phytochemical name: 6-Hexyltetrahydro-2H-pyran-2-one

Synonymous chemical names:
δ-undecalactone

External chemical identifiers:
CID:61204, ChEMBL:CHEMBL372447, ChEBI:171846, FDASRS:ERL32M2M38, SureChEMBL:SCHEMBL1132045, MolPort-003-929-325

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Chemical structure information

SMILES:
CCCCCCC1CCCC(=O)O1

InChI:
InChI=1S/C11H20O2/c1-2-3-4-5-7-10-8-6-9-11(12)13-10/h10H,2-9H2,1H3

InChIKey:
YZRXRLLRSPQHDK-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCC=O)O6

Functional groups:
COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCCO1

Scaffold Graph/Node level:
OC1CCCCO1

Scaffold Graph level:
CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Lactones

ClassyFire Subclass: Delta valerolactones

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Lactones

NP-Likeness score: 1.721

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Chemical structure download