dipotassium;sodium;acetic acid;bromoethane;but-2-yne;ethane;hydride;methanol;methoxyethane;methyl acetate;2-methylbut-3-yn-2-ol;oxido formate;prop-1-yne;hydroxide

C32H72BrK2NaO11 — CID 159749469

IUPACdipotassium;sodium;acetic acid;bromoethane;but-2-yne;ethane;hydride;methanol;methoxyethane;methyl acetate;2-methylbut-3-yn-2-ol;oxido formate;prop-1-yne;hydroxide
SMILESC#CC.C#CC(C)(C)O.CC.CC.CC.CC.CC#CC.CC(=O)O.CCBr.CCOC.CO.COC(C)=O.O=CO[O-].[H-].[K+].[K+].[Na+].[OH-]
InChIInChI=1S/C5H8O.C4H6.C3H6O2.C3H8O.C3H4.C2H5Br.C2H4O2.4C2H6.CH2O3.CH4O.2K.Na.H2O.H/c1-4-5(2,3)6;1-3-4-2;1-3(4)5-2;1-3-4-2;1-3-2;1-2-3;1-2(3)4;4*1-2;2-1-4-3;1-2;;;;;/h1,6H,2-3H3;1-2H3;1-2H3;3H2,1-2H3;1H,2H3;2H2,1H3;1H3,(H,3,4);4*1-2H3;1,3H;2H,1H3;;;;1H2;/q;;;;;;;;;;;;;3*+1;;-1/p-2
InChIKeyTTZUISYJWANCSK-UHFFFAOYSA-L
MW814.01 g/mol
LogP-2.52
Rot. Bonds2

About dipotassium;sodium;acetic acid;bromoethane;but-2-yne;ethane;hydride;methanol;methoxyethane;methyl acetate;2-methylbut-3-yn-2-ol;oxido formate;prop-1-yne;hydroxide

dipotassium;sodium;acetic acid;bromoethane;but-2-yne;ethane;hydride;methanol;methoxyethane;methyl acetate;2-methylbut-3-yn-2-ol;oxido formate;prop-1-yne;hydroxide (PubChem CID 159749469) has the molecular formula C32H72BrK2NaO11 and a molecular weight of 814.01 g/mol. Its IUPAC name is dipotassium;sodium;acetic acid;bromoethane;but-2-yne;ethane;hydride;methanol;methoxyethane;methyl acetate;2-methylbut-3-yn-2-ol;oxido formate;prop-1-yne;hydroxide.

Molecular Properties

Compound Namedipotassium;sodium;acetic acid;bromoethane;but-2-yne;ethane;hydride;methanol;methoxyethane;methyl acetate;2-methylbut-3-yn-2-ol;oxido formate;prop-1-yne;hydroxide
PubChem CID159749469
Molecular FormulaC32H72BrK2NaO11
Molecular Weight814.01 g/mol
Exact Mass812.34
IUPAC Namedipotassium;sodium;acetic acid;bromoethane;but-2-yne;ethane;hydride;methanol;methoxyethane;methyl acetate;2-methylbut-3-yn-2-ol;oxido formate;prop-1-yne;hydroxide
SMILESC#CC.C#CC(C)(C)O.CC.CC.CC.CC.CC#CC.CC(=O)O.CCBr.CCOC.CO.COC(C)=O.O=CO[O-].[H-].[K+].[K+].[Na+].[OH-]
InChIInChI=1S/C5H8O.C4H6.C3H6O2.C3H8O.C3H4.C2H5Br.C2H4O2.4C2H6.CH2O3.CH4O.2K.Na.H2O.H/c1-4-5(2,3)6;1-3-4-2;1-3(4)5-2;1-3-4-2;1-3-2;1-2-3;1-2(3)4;4*1-2;2-1-4-3;1-2;;;;;/h1,6H,2-3H3;1-2H3;1-2H3;3H2,1-2H3;1H,2H3;2H2,1H3;1H3,(H,3,4);4*1-2H3;1,3H;2H,1H3;;;;1H2;/q;;;;;;;;;;;;;3*+1;;-1/p-2
InChIKeyTTZUISYJWANCSK-UHFFFAOYSA-L
XLogP-2.52
TPSA192.65 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500814.01
LogP ≤ 5-2.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze dipotassium;sodium;acetic acid;bromoethane;but-2-yne;ethane;hydride;methanol;methoxyethane;methyl acetate;2-methylbut-3-yn-2-ol;oxido formate;prop-1-yne;hydroxide with MolForge

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Related Compounds

CID 160794059
CID 160794059
potassium;sodium;acetaldehyde;acetic acid;butane;bis(but-2-ene);but-2-yne;1,1-difluoro-1-methoxyethane;ethane;hydrogen peroxide;methanol;methyl acetate;methylboronic acid;2-methylbut-3-yn-2-ol;O-methyl ethanethioate;2-methylpropan-2-olate;propane;prop-1-yne;hydroxide
CID 159441590
CID 159376768
CID 159376768
sodium;acetaldehyde;acetic acid;but-2-yne;2,2-difluoropropane;ethene;methane;2-methylbut-3-yn-2-ol;bis(pentane);propane;propane-2-thione;bis(propan-2-one);prop-1-yne;hydroxide
CID 157427839
CID 162077322
CID 162077322
CID 160907890
CID 160907890
ethyl acetate;ethyl formate;methyl acetate;methyl formate
CID 158830981
dipotassium;3-bromoprop-1-yne;N,N-diethylprop-2-yn-1-amine;N-ethylethanamine;hydride;oxido formate
CID 159440270
CID 164988510
CID 164988510
methoxyethane;3-methoxyprop-1-ene;methyl acetate
CID 158707708
acetic acid;carbonic acid;methoxyethane;methoxymethane;propan-2-one
CID 157259516
CID 159942623
CID 159942623

Frequently Asked Questions

What is the IUPAC name of dipotassium;sodium;acetic acid;bromoethane;but-2-yne;ethane;hydride;methanol;methoxyethane;methyl acetate;2-methylbut-3-yn-2-ol;oxido formate;prop-1-yne;hydroxide?
The IUPAC name of dipotassium;sodium;acetic acid;bromoethane;but-2-yne;ethane;hydride;methanol;methoxyethane;methyl acetate;2-methylbut-3-yn-2-ol;oxido formate;prop-1-yne;hydroxide (CID 159749469) is dipotassium;sodium;acetic acid;bromoethane;but-2-yne;ethane;hydride;methanol;methoxyethane;methyl acetate;2-methylbut-3-yn-2-ol;oxido formate;prop-1-yne;hydroxide.
What is the SMILES notation for dipotassium;sodium;acetic acid;bromoethane;but-2-yne;ethane;hydride;methanol;methoxyethane;methyl acetate;2-methylbut-3-yn-2-ol;oxido formate;prop-1-yne;hydroxide?
The canonical SMILES for dipotassium;sodium;acetic acid;bromoethane;but-2-yne;ethane;hydride;methanol;methoxyethane;methyl acetate;2-methylbut-3-yn-2-ol;oxido formate;prop-1-yne;hydroxide is C#CC.C#CC(C)(C)O.CC.CC.CC.CC.CC#CC.CC(=O)O.CCBr.CCOC.CO.COC(C)=O.O=CO[O-].[H-].[K+].[K+].[Na+].[OH-].
What is the InChIKey of dipotassium;sodium;acetic acid;bromoethane;but-2-yne;ethane;hydride;methanol;methoxyethane;methyl acetate;2-methylbut-3-yn-2-ol;oxido formate;prop-1-yne;hydroxide?
The InChIKey is TTZUISYJWANCSK-UHFFFAOYSA-L. The full InChI is InChI=1S/C5H8O.C4H6.C3H6O2.C3H8O.C3H4.C2H5Br.C2H4O2.4C2H6.CH2O3.CH4O.2K.Na.H2O.H/c1-4-5(2,3)6;1-3-4-2;1-3(4)5-2;1-3-4-2;1-3-2;1-2-3;1-2(3)4;4*1-2;2-1-4-3;1-2;;;;;/h1,6H,2-3H3;1-2H3;1-2H3;3H2,1-2H3;1H,2H3;2H2,1H3;1H3,(H,3,4);4*1-2H3;1,3H;2H,1H3;;;;1H2;/q;;;;;;;;;;;;;3*+1;;-1/p-2.
What are the key properties of dipotassium;sodium;acetic acid;bromoethane;but-2-yne;ethane;hydride;methanol;methoxyethane;methyl acetate;2-methylbut-3-yn-2-ol;oxido formate;prop-1-yne;hydroxide?
dipotassium;sodium;acetic acid;bromoethane;but-2-yne;ethane;hydride;methanol;methoxyethane;methyl acetate;2-methylbut-3-yn-2-ol;oxido formate;prop-1-yne;hydroxide has a molecular weight of 814.01 g/mol, XLogP of -2.52, 2 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;sodium;acetic acid;bromoethane;but-2-yne;ethane;hydride;methanol;methoxyethane;methyl acetate;2-methylbut-3-yn-2-ol;oxido formate;prop-1-yne;hydroxide is sourced from PubChem (CID 159749469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).