bis(hepta-1,3,5-triynyl hydrogen carbonate);5-hydroxy-4-methylpentan-2-one;2-methyl-5-oxohexanoic acid;bis(nitric acid);bis(yttrium)

C29H34N2O17Y2 — CID 158007264

IUPACbis(hepta-1,3,5-triynyl hydrogen carbonate);5-hydroxy-4-methylpentan-2-one;2-methyl-5-oxohexanoic acid;bis(nitric acid);bis(yttrium)
SMILESCC#CC#CC#COC(=O)O.CC#CC#CC#COC(=O)O.CC(=O)CC(C)CO.CC(=O)CCC(C)C(=O)O.O=[N+]([O-])O.O=[N+]([O-])O.[Y].[Y]
InChIInChI=1S/2C8H4O3.C7H12O3.C6H12O2.2HNO3.2Y/c2*1-2-3-4-5-6-7-11-8(9)10;1-5(7(9)10)3-4-6(2)8;1-5(4-7)3-6(2)8;2*2-1(3)4;;/h2*1H3,(H,9,10);5H,3-4H2,1-2H3,(H,9,10);5,7H,3-4H2,1-2H3;2*(H,2,3,4);;
InChIKeyHHNKKTUFMZERDA-UHFFFAOYSA-N
MW860.40 g/mol
LogP2.31
Rot. Bonds7

About bis(hepta-1,3,5-triynyl hydrogen carbonate);5-hydroxy-4-methylpentan-2-one;2-methyl-5-oxohexanoic acid;bis(nitric acid);bis(yttrium)

bis(hepta-1,3,5-triynyl hydrogen carbonate);5-hydroxy-4-methylpentan-2-one;2-methyl-5-oxohexanoic acid;bis(nitric acid);bis(yttrium) (PubChem CID 158007264) has the molecular formula C29H34N2O17Y2 and a molecular weight of 860.40 g/mol. Its IUPAC name is bis(hepta-1,3,5-triynyl hydrogen carbonate);5-hydroxy-4-methylpentan-2-one;2-methyl-5-oxohexanoic acid;bis(nitric acid);bis(yttrium).

Molecular Properties

Compound Namebis(hepta-1,3,5-triynyl hydrogen carbonate);5-hydroxy-4-methylpentan-2-one;2-methyl-5-oxohexanoic acid;bis(nitric acid);bis(yttrium)
PubChem CID158007264
Molecular FormulaC29H34N2O17Y2
Molecular Weight860.40 g/mol
Exact Mass860.00
IUPAC Namebis(hepta-1,3,5-triynyl hydrogen carbonate);5-hydroxy-4-methylpentan-2-one;2-methyl-5-oxohexanoic acid;bis(nitric acid);bis(yttrium)
SMILESCC#CC#CC#COC(=O)O.CC#CC#CC#COC(=O)O.CC(=O)CC(C)CO.CC(=O)CCC(C)C(=O)O.O=[N+]([O-])O.O=[N+]([O-])O.[Y].[Y]
InChIInChI=1S/2C8H4O3.C7H12O3.C6H12O2.2HNO3.2Y/c2*1-2-3-4-5-6-7-11-8(9)10;1-5(7(9)10)3-4-6(2)8;1-5(4-7)3-6(2)8;2*2-1(3)4;;/h2*1H3,(H,9,10);5H,3-4H2,1-2H3,(H,9,10);5,7H,3-4H2,1-2H3;2*(H,2,3,4);;
InChIKeyHHNKKTUFMZERDA-UHFFFAOYSA-N
XLogP2.31
TPSA311.47 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.40
LogP ≤ 52.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-oxohexanoic acid;2-methyl-4-oxopentanoic acid;bis(nitric acid);bis(yttrium);dihydrate
CID 160530940
2-methylbutanedioic acid;nitric acid;yttrium
CID 58165002
4-nitrooctane-2,7-dione
CID 11019598
(5S,8S)-8-hydroxy-5-nitrononan-2-one
CID 155908639
(2S)-2-methyl-4-oxopentanoic acid
CID 10942448
2-methylpentanedioic acid;3-methylpentanedioic acid
CID 159942344
(2S)-2,5-dimethylhex-5-enoic acid
CID 94864508
2-methyl-5-nitropentanoic acid
CID 150498188
sodium (3S)-4-hydroxy-3-methylbutanoate
CID 174528120
(6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-nitroheptan-2-one
CID 11833115
5-methoxy-2-methyl-5-oxopentanoic acid
CID 13192897
3-aminobutan-2-one;2-methyl-4-oxopentanoic acid
CID 175849893

Frequently Asked Questions

What is the IUPAC name of bis(hepta-1,3,5-triynyl hydrogen carbonate);5-hydroxy-4-methylpentan-2-one;2-methyl-5-oxohexanoic acid;bis(nitric acid);bis(yttrium)?
The IUPAC name of 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) is bis(hepta-1,3,5-triynyl hydrogen carbonate);5-hydroxy-4-methylpentan-2-one;2-methyl-5-oxohexanoic acid;bis(nitric acid);bis(yttrium).
What is the SMILES notation for bis(hepta-1,3,5-triynyl hydrogen carbonate);5-hydroxy-4-methylpentan-2-one;2-methyl-5-oxohexanoic acid;bis(nitric acid);bis(yttrium)?
The canonical SMILES for bis(hepta-1,3,5-triynyl hydrogen carbonate);5-hydroxy-4-methylpentan-2-one;2-methyl-5-oxohexanoic acid;bis(nitric acid);bis(yttrium) is CC#CC#CC#COC(=O)O.CC#CC#CC#COC(=O)O.CC(=O)CC(C)CO.CC(=O)CCC(C)C(=O)O.O=[N+]([O-])O.O=[N+]([O-])O.[Y].[Y].
What is the InChIKey of bis(hepta-1,3,5-triynyl hydrogen carbonate);5-hydroxy-4-methylpentan-2-one;2-methyl-5-oxohexanoic acid;bis(nitric acid);bis(yttrium)?
The InChIKey is HHNKKTUFMZERDA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H4O3.C7H12O3.C6H12O2.2HNO3.2Y/c2*1-2-3-4-5-6-7-11-8(9)10;1-5(7(9)10)3-4-6(2)8;1-5(4-7)3-6(2)8;2*2-1(3)4;;/h2*1H3,(H,9,10);5H,3-4H2,1-2H3,(H,9,10);5,7H,3-4H2,1-2H3;2*(H,2,3,4);;.
What are the key properties of bis(hepta-1,3,5-triynyl hydrogen carbonate);5-hydroxy-4-methylpentan-2-one;2-methyl-5-oxohexanoic acid;bis(nitric acid);bis(yttrium)?
bis(hepta-1,3,5-triynyl hydrogen carbonate);5-hydroxy-4-methylpentan-2-one;2-methyl-5-oxohexanoic acid;bis(nitric acid);bis(yttrium) has a molecular weight of 860.40 g/mol, XLogP of 2.31, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(hepta-1,3,5-triynyl hydrogen carbonate);5-hydroxy-4-methylpentan-2-one;2-methyl-5-oxohexanoic acid;bis(nitric acid);bis(yttrium) is sourced from PubChem (CID 158007264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).