2-methyl-5-oxohexanoic acid;2-methyl-4-oxopentanoic acid;bis(nitric acid);bis(yttrium);dihydrate

C13H28N2O14Y2 — CID 160530940

IUPAC2-methyl-5-oxohexanoic acid;2-methyl-4-oxopentanoic acid;bis(nitric acid);bis(yttrium);dihydrate
SMILESCC(=O)CC(C)C(=O)O.CC(=O)CCC(C)C(=O)O.O.O.O=[N+]([O-])O.O=[N+]([O-])O.[Y].[Y]
InChIInChI=1S/C7H12O3.C6H10O3.2HNO3.2H2O.2Y/c1-5(7(9)10)3-4-6(2)8;1-4(6(8)9)3-5(2)7;2*2-1(3)4;;;;/h5H,3-4H2,1-2H3,(H,9,10);4H,3H2,1-2H3,(H,8,9);2*(H,2,3,4);2*1H2;;
InChIKeyAWMYVSLPSKRYOQ-UHFFFAOYSA-N
MW614.18 g/mol
LogP-0.59
Rot. Bonds7

About 2-methyl-5-oxohexanoic acid;2-methyl-4-oxopentanoic acid;bis(nitric acid);bis(yttrium);dihydrate

2-methyl-5-oxohexanoic acid;2-methyl-4-oxopentanoic acid;bis(nitric acid);bis(yttrium);dihydrate (PubChem CID 160530940) has the molecular formula C13H28N2O14Y2 and a molecular weight of 614.18 g/mol. Its IUPAC name is 2-methyl-5-oxohexanoic acid;2-methyl-4-oxopentanoic acid;bis(nitric acid);bis(yttrium);dihydrate.

Molecular Properties

Compound Name2-methyl-5-oxohexanoic acid;2-methyl-4-oxopentanoic acid;bis(nitric acid);bis(yttrium);dihydrate
PubChem CID160530940
Molecular FormulaC13H28N2O14Y2
Molecular Weight614.18 g/mol
Exact Mass613.97
IUPAC Name2-methyl-5-oxohexanoic acid;2-methyl-4-oxopentanoic acid;bis(nitric acid);bis(yttrium);dihydrate
SMILESCC(=O)CC(C)C(=O)O.CC(=O)CCC(C)C(=O)O.O.O.O=[N+]([O-])O.O=[N+]([O-])O.[Y].[Y]
InChIInChI=1S/C7H12O3.C6H10O3.2HNO3.2H2O.2Y/c1-5(7(9)10)3-4-6(2)8;1-4(6(8)9)3-5(2)7;2*2-1(3)4;;;;/h5H,3-4H2,1-2H3,(H,9,10);4H,3H2,1-2H3,(H,8,9);2*(H,2,3,4);2*1H2;;
InChIKeyAWMYVSLPSKRYOQ-UHFFFAOYSA-N
XLogP-0.59
TPSA298.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.18
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methylbutanedioic acid;nitric acid;yttrium
CID 58165002
(2S)-2-methyl-4-oxopentanoic acid
CID 10942448
bis(hepta-1,3,5-triynyl hydrogen carbonate);5-hydroxy-4-methylpentan-2-one;2-methyl-5-oxohexanoic acid;bis(nitric acid);bis(yttrium)
CID 158007264
4-nitrooctane-2,7-dione
CID 11019598
3-aminobutan-2-one;2-methyl-4-oxopentanoic acid
CID 175849893
(2S)-2,5-dimethylhex-5-enoic acid
CID 94864508
2-methyl-5-nitropentanoic acid
CID 150498188
5,7,7-trimethyloctane-2,6-dione
CID 87142826
calcium;hydride;2-methylpentanedioic acid
CID 173414295
2-methylpentanedioic acid;3-methylpentanedioic acid
CID 159942344
(5S,8S)-8-hydroxy-5-nitrononan-2-one
CID 155908639
(2S)-2-methyl-4-oxopentanoate
CID 51382637

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-oxohexanoic acid;2-methyl-4-oxopentanoic acid;bis(nitric acid);bis(yttrium);dihydrate?
The IUPAC name of 2-methyl-5-oxohexanoic acid;2-methyl-4-oxopentanoic acid;bis(nitric acid);bis(yttrium);dihydrate (CID 160530940) is 2-methyl-5-oxohexanoic acid;2-methyl-4-oxopentanoic acid;bis(nitric acid);bis(yttrium);dihydrate.
What is the SMILES notation for 2-methyl-5-oxohexanoic acid;2-methyl-4-oxopentanoic acid;bis(nitric acid);bis(yttrium);dihydrate?
The canonical SMILES for 2-methyl-5-oxohexanoic acid;2-methyl-4-oxopentanoic acid;bis(nitric acid);bis(yttrium);dihydrate is CC(=O)CC(C)C(=O)O.CC(=O)CCC(C)C(=O)O.O.O.O=[N+]([O-])O.O=[N+]([O-])O.[Y].[Y].
What is the InChIKey of 2-methyl-5-oxohexanoic acid;2-methyl-4-oxopentanoic acid;bis(nitric acid);bis(yttrium);dihydrate?
The InChIKey is AWMYVSLPSKRYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3.C6H10O3.2HNO3.2H2O.2Y/c1-5(7(9)10)3-4-6(2)8;1-4(6(8)9)3-5(2)7;2*2-1(3)4;;;;/h5H,3-4H2,1-2H3,(H,9,10);4H,3H2,1-2H3,(H,8,9);2*(H,2,3,4);2*1H2;;.
What are the key properties of 2-methyl-5-oxohexanoic acid;2-methyl-4-oxopentanoic acid;bis(nitric acid);bis(yttrium);dihydrate?
2-methyl-5-oxohexanoic acid;2-methyl-4-oxopentanoic acid;bis(nitric acid);bis(yttrium);dihydrate has a molecular weight of 614.18 g/mol, XLogP of -0.59, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-oxohexanoic acid;2-methyl-4-oxopentanoic acid;bis(nitric acid);bis(yttrium);dihydrate is sourced from PubChem (CID 160530940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).