butane;methane;phosphoric acid;hydrate

C5H22O9P2 — CID 173079168

IUPACbutane;methane;phosphoric acid;hydrate
SMILESC.CCCC.O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C4H10.CH4.2H3O4P.H2O/c1-3-4-2;;2*1-5(2,3)4;/h3-4H2,1-2H3;1H4;2*(H3,1,2,3,4);1H2
InChIKeyBEFYNEIGWIFTRG-UHFFFAOYSA-N
MW288.17 g/mol
LogP-0.24
Rot. Bonds1

About butane;methane;phosphoric acid;hydrate

butane;methane;phosphoric acid;hydrate (PubChem CID 173079168) has the molecular formula C5H22O9P2 and a molecular weight of 288.17 g/mol. Its IUPAC name is butane;methane;phosphoric acid;hydrate.

Molecular Properties

Compound Namebutane;methane;phosphoric acid;hydrate
PubChem CID173079168
Molecular FormulaC5H22O9P2
Molecular Weight288.17 g/mol
Exact Mass288.07
IUPAC Namebutane;methane;phosphoric acid;hydrate
SMILESC.CCCC.O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C4H10.CH4.2H3O4P.H2O/c1-3-4-2;;2*1-5(2,3)4;/h3-4H2,1-2H3;1H4;2*(H3,1,2,3,4);1H2
InChIKeyBEFYNEIGWIFTRG-UHFFFAOYSA-N
XLogP-0.24
TPSA187.02 Ų
H-Bond Donors6
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.17
LogP ≤ 5-0.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methane;pentadecane;phosphoric acid;hydrate
CID 173085689
docosane;ethane;henicosane;methane;phosphoric acid;dihydrate
CID 173171736
ethane;henicosane;phosphoric acid;hydrate
CID 173085892
dodecane;phosphoric acid
CID 88801558
phosphoric acid;propane-1-thiol
CID 22065553
phosphoric acid;trihydrate
CID 18988970
methane;phosphoric acid
CID 173400304
methane;phosphoric acid
CID 18515646
phosphoric acid;hexahydrate
CID 158346288
phosphoric acid;hydrate
CID 22023151
phosphoric acid;octahydrate
CID 173160172
ethylphosphonic acid;phosphoric acid
CID 87124135

Frequently Asked Questions

What is the IUPAC name of butane;methane;phosphoric acid;hydrate?
The IUPAC name of butane;methane;phosphoric acid;hydrate (CID 173079168) is butane;methane;phosphoric acid;hydrate.
What is the SMILES notation for butane;methane;phosphoric acid;hydrate?
The canonical SMILES for butane;methane;phosphoric acid;hydrate is C.CCCC.O.O=P(O)(O)O.O=P(O)(O)O.
What is the InChIKey of butane;methane;phosphoric acid;hydrate?
The InChIKey is BEFYNEIGWIFTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10.CH4.2H3O4P.H2O/c1-3-4-2;;2*1-5(2,3)4;/h3-4H2,1-2H3;1H4;2*(H3,1,2,3,4);1H2.
What are the key properties of butane;methane;phosphoric acid;hydrate?
butane;methane;phosphoric acid;hydrate has a molecular weight of 288.17 g/mol, XLogP of -0.24, 1 rotatable bonds, 6 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;methane;phosphoric acid;hydrate is sourced from PubChem (CID 173079168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).