butanedial;phosphoric acid

C4H9O6P — CID 138592016

IUPACbutanedial;phosphoric acid
SMILESO=CCCC=O.O=P(O)(O)O
InChIInChI=1S/C4H6O2.H3O4P/c5-3-1-2-4-6;1-5(2,3)4/h3-4H,1-2H2;(H3,1,2,3,4)
InChIKeyGLKPRVCTVBSFDW-UHFFFAOYSA-N
MW184.08 g/mol
LogP-0.76
Rot. Bonds3

About butanedial;phosphoric acid

butanedial;phosphoric acid (PubChem CID 138592016) has the molecular formula C4H9O6P and a molecular weight of 184.08 g/mol. Its IUPAC name is butanedial;phosphoric acid.

Molecular Properties

Compound Namebutanedial;phosphoric acid
PubChem CID138592016
Molecular FormulaC4H9O6P
Molecular Weight184.08 g/mol
Exact Mass184.01
IUPAC Namebutanedial;phosphoric acid
SMILESO=CCCC=O.O=P(O)(O)O
InChIInChI=1S/C4H6O2.H3O4P/c5-3-1-2-4-6;1-5(2,3)4/h3-4H,1-2H2;(H3,1,2,3,4)
InChIKeyGLKPRVCTVBSFDW-UHFFFAOYSA-N
XLogP-0.76
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.08
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-oct-4-enedial
CID 5283333
hydroxy 3-oxopropyl hydrogen phosphate
CID 87669219
(Z)-5-hydroxypent-4-enal
CID 142394986
5-hydroxypent-4-enal
CID 174674812
potassium;formic acid;hydride;phosphoric acid
CID 174853658
ethane;formic acid;phosphoric acid
CID 175156015
phosphoric acid;titanium
CID 173034953
phosphoric acid;octahydrate
CID 173160172
phosphoric acid;trihydrate
CID 18988970
phosphoric acid;titanium
CID 139211571
phosphoric acid;hydrate
CID 22023151
phosphane;phosphoric acid
CID 172840180

Frequently Asked Questions

What is the IUPAC name of butanedial;phosphoric acid?
The IUPAC name of butanedial;phosphoric acid (CID 138592016) is butanedial;phosphoric acid.
What is the SMILES notation for butanedial;phosphoric acid?
The canonical SMILES for butanedial;phosphoric acid is O=CCCC=O.O=P(O)(O)O.
What is the InChIKey of butanedial;phosphoric acid?
The InChIKey is GLKPRVCTVBSFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.H3O4P/c5-3-1-2-4-6;1-5(2,3)4/h3-4H,1-2H2;(H3,1,2,3,4).
What are the key properties of butanedial;phosphoric acid?
butanedial;phosphoric acid has a molecular weight of 184.08 g/mol, XLogP of -0.76, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butanedial;phosphoric acid is sourced from PubChem (CID 138592016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).