Summary

IMPPAT Phytochemical identifier: IMPHY016401

Phytochemical name: 3,4-Dimethyl-5-pentylfuran-2(5H)-one

Synonymous chemical names:
3,4-dimethyl-5-pentyl-(5h)-furan-2-one, 3,4-dimethyl-5-pentyl-2(5h)-furanone, 3,4-dimethyl-5-pentyl-5h-furan-2-one, 3,4-dimetil-5-pentil-5h-furan-2-one

External chemical identifiers:
CID:13192443, FDASRS:2J5OYJ9XUV, SureChEMBL:SCHEMBL3104384

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Chemical structure information

SMILES:
CCCCCC1OC(=O)C(=C1C)C

InChI:
InChI=1S/C11H18O2/c1-4-5-6-7-10-8(2)9(3)11(12)13-10/h10H,4-7H2,1-3H3

InChIKey:
LRKURLXWGJNWOJ-UHFFFAOYSA-N

DeepSMILES:
CCCCCCOC=O)C=C5C))C

Functional groups:
CC1=C(C)C(=O)OC1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCO1

Scaffold Graph/Node level:
OC1CCCO1

Scaffold Graph level:
CC1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Dihydrofurans

ClassyFire Subclass: Furanones

NP Classifier Biosynthetic pathway: Polyketides

NP-Likeness score: 1.631

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Chemical structure download