Summary

IMPPAT Phytochemical identifier: IMPHY012138

Phytochemical name: delta-Dodecalactone

Synonymous chemical names:
delta-dodecalactone

External chemical identifiers:
CID:12844, ChEBI:171817, FDASRS:33DIC582TL, SureChEMBL:SCHEMBL114922, MolPort-002-638-710

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Chemical structure information

SMILES:
CCCCCCCC1CCCC(=O)O1

InChI:
InChI=1S/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3

InChIKey:
QRPLZGZHJABGRS-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCC=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: 1.598

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Chemical structure download