2-methylbut-2-enal;phosphoric acid

C5H14O9P2 — CID 173156257

IUPAC2-methylbut-2-enal;phosphoric acid
SMILESCC=C(C)C=O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C5H8O.2H3O4P/c1-3-5(2)4-6;2*1-5(2,3)4/h3-4H,1-2H3;2*(H3,1,2,3,4)
InChIKeyXCDRJLKPQRQDGR-UHFFFAOYSA-N
MW280.11 g/mol
LogP-0.71
Rot. Bonds1

About 2-methylbut-2-enal;phosphoric acid

2-methylbut-2-enal;phosphoric acid (PubChem CID 173156257) has the molecular formula C5H14O9P2 and a molecular weight of 280.11 g/mol. Its IUPAC name is 2-methylbut-2-enal;phosphoric acid.

Molecular Properties

Compound Name2-methylbut-2-enal;phosphoric acid
PubChem CID173156257
Molecular FormulaC5H14O9P2
Molecular Weight280.11 g/mol
Exact Mass280.01
IUPAC Name2-methylbut-2-enal;phosphoric acid
SMILESCC=C(C)C=O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C5H8O.2H3O4P/c1-3-5(2)4-6;2*1-5(2,3)4/h3-4H,1-2H3;2*(H3,1,2,3,4)
InChIKeyXCDRJLKPQRQDGR-UHFFFAOYSA-N
XLogP-0.71
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.11
LogP ≤ 5-0.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

phosphoric acid;prop-1-ene
CID 175586036
ethane;formic acid;phosphoric acid
CID 175156015
oxaldehydic acid;phosphoric acid
CID 161389522
3-hydroxy-2-methylprop-2-enal
CID 3036625
methanol;phosphoric acid;propan-2-one
CID 134563724
(2E,4E,6Z)-2,7-dimethylocta-2,4,6-trienedial;(2Z,4E,6Z)-2,7-dimethylocta-2,4,6-trienedial
CID 158860721
(E)-3-bromo-2-methylprop-2-enal
CID 11008075
(2E,4E,6E)-2,7-di((113C)methyl)(1,2,3,4,5,6,7,8-13C8)octa-2,4,6-trienedial
CID 10975976
cobalt;bis((Z)-3-hydroxy-2-methylprop-2-enal)
CID 134980870
(2Z,4E,6Z)-2,7-dimethylocta-2,4,6-trienedial
CID 22096555
methanamine;phosphoric acid
CID 173433743
alumane;ethane;phosphoric acid
CID 173118040

Frequently Asked Questions

What is the IUPAC name of 2-methylbut-2-enal;phosphoric acid?
The IUPAC name of 2-methylbut-2-enal;phosphoric acid (CID 173156257) is 2-methylbut-2-enal;phosphoric acid.
What is the SMILES notation for 2-methylbut-2-enal;phosphoric acid?
The canonical SMILES for 2-methylbut-2-enal;phosphoric acid is CC=C(C)C=O.O=P(O)(O)O.O=P(O)(O)O.
What is the InChIKey of 2-methylbut-2-enal;phosphoric acid?
The InChIKey is XCDRJLKPQRQDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O.2H3O4P/c1-3-5(2)4-6;2*1-5(2,3)4/h3-4H,1-2H3;2*(H3,1,2,3,4).
What are the key properties of 2-methylbut-2-enal;phosphoric acid?
2-methylbut-2-enal;phosphoric acid has a molecular weight of 280.11 g/mol, XLogP of -0.71, 1 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-2-enal;phosphoric acid is sourced from PubChem (CID 173156257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).