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

C52H111F2NaO8S — CID 157427839

IUPACsodium;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
SMILESC.C.C#CC.C#CC(C)(C)O.C=C.C=C.CC#CC.CC(=O)O.CC(C)(F)F.CC(C)=O.CC(C)=O.CC(C)=S.CC=O.CC=O.CCC.CCC.CCCCC.CCCCC.[Na+].[OH-]
InChIInChI=1S/C5H8O.2C5H12.C4H6.C3H6F2.2C3H6O.C3H6S.2C3H8.C3H4.C2H4O2.2C2H4O.2C2H4.2CH4.Na.H2O/c1-4-5(2,3)6;2*1-3-5-4-2;1-3-4-2;1-3(2,4)5;3*1-3(2)4;3*1-3-2;1-2(3)4;2*1-2-3;2*1-2;;;;/h1,6H,2-3H3;2*3-5H2,1-2H3;1-2H3;1-2H3;3*1-2H3;2*3H2,1-2H3;1H,2H3;1H3,(H,3,4);2*2H,1H3;2*1-2H2;2*1H4;;1H2/q;;;;;;;;;;;;;;;;;;+1;/p-1
InChIKeyYIUCUEXAEIDKGN-UHFFFAOYSA-M
MW957.50 g/mol
LogP13.74
Rot. Bonds4

About 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

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 (PubChem CID 157427839) has the molecular formula C52H111F2NaO8S and a molecular weight of 957.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium;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
PubChem CID157427839
Molecular FormulaC52H111F2NaO8S
Molecular Weight957.50 g/mol
Exact Mass956.79
IUPAC Namesodium;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
SMILESC.C.C#CC.C#CC(C)(C)O.C=C.C=C.CC#CC.CC(=O)O.CC(C)(F)F.CC(C)=O.CC(C)=O.CC(C)=S.CC=O.CC=O.CCC.CCC.CCCCC.CCCCC.[Na+].[OH-]
InChIInChI=1S/C5H8O.2C5H12.C4H6.C3H6F2.2C3H6O.C3H6S.2C3H8.C3H4.C2H4O2.2C2H4O.2C2H4.2CH4.Na.H2O/c1-4-5(2,3)6;2*1-3-5-4-2;1-3-4-2;1-3(2,4)5;3*1-3(2)4;3*1-3-2;1-2(3)4;2*1-2-3;2*1-2;;;;/h1,6H,2-3H3;2*3-5H2,1-2H3;1-2H3;1-2H3;3*1-2H3;2*3H2,1-2H3;1H,2H3;1H3,(H,3,4);2*2H,1H3;2*1-2H2;2*1H4;;1H2/q;;;;;;;;;;;;;;;;;;+1;/p-1
InChIKeyYIUCUEXAEIDKGN-UHFFFAOYSA-M
XLogP13.74
TPSA155.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.50
LogP ≤ 513.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
pentane;2,2,2-trifluoroacetic acid
CID 161039566
acetaldehyde;methane;propan-2-one
CID 159068439
acetic acid;ethene;hex-1-ene
CID 174309563
acetic acid;dichloromethane;pentane
CID 87119243
propane;prop-1-ene;prop-1-yne
CID 144517597
acetic acid;decane
CID 172853582
benzene;but-2-yne;ethane;propan-2-one
CID 160679737
propane;propan-2-one;prop-1-ene
CID 160807834
acetic acid;nonane
CID 174272180
acetic acid;oct-2-yne
CID 175336936

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.C#CC.C#CC(C)(C)O.C=C.C=C.CC#CC.CC(=O)O.CC(C)(F)F.CC(C)=O.CC(C)=O.CC(C)=S.CC=O.CC=O.CCC.CCC.CCCCC.CCCCC.[Na+].[OH-].
What is the InChIKey of 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?
The InChIKey is YIUCUEXAEIDKGN-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H8O.2C5H12.C4H6.C3H6F2.2C3H6O.C3H6S.2C3H8.C3H4.C2H4O2.2C2H4O.2C2H4.2CH4.Na.H2O/c1-4-5(2,3)6;2*1-3-5-4-2;1-3-4-2;1-3(2,4)5;3*1-3(2)4;3*1-3-2;1-2(3)4;2*1-2-3;2*1-2;;;;/h1,6H,2-3H3;2*3-5H2,1-2H3;1-2H3;1-2H3;3*1-2H3;2*3H2,1-2H3;1H,2H3;1H3,(H,3,4);2*2H,1H3;2*1-2H2;2*1H4;;1H2/q;;;;;;;;;;;;;;;;;;+1;/p-1.
What are the key properties of 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?
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 has a molecular weight of 957.50 g/mol, XLogP of 13.74, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157427839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).