P2D

pentane-2,4-dione

Created:	2013-11-27
Last modified:	2024-09-27

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3 entries where P2D is found as a standalone ligand1 entries where P2D is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	15
Chiral Atom Count	0
Bond Count	14
Aromatic Bond Count	0

2D diagram of P2D

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Chemical Component Summary
Name	pentane-2,4-dione
Systematic Name (OpenEye OEToolkits)	pentane-2,4-dione
Formula	C₅ H₈ O₂
Molecular Weight	100.116
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(C)CC(=O)C
SMILES	CACTVS	3.385	CC(=O)CC(C)=O
SMILES	OpenEye OEToolkits	1.7.6	CC(=O)CC(=O)C
Canonical SMILES	CACTVS	3.385	CC(=O)CC(C)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC(=O)CC(=O)C
InChI	InChI	1.03	InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3
InChIKey	InChI	1.03	YRKCREAYFQTBPV-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	31261
ChEMBL	CHEMBL191625
ChEBI	CHEBI:14750
CCDC/CSD	WUYPAI, XIVLAR, PENBAL01, VEKGID

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.