2-formylprop-2-enoxy(methyl)phosphinic acid;2-methyl-2-oxo-1,3,2λ5-dioxaphosphinane-5-carbaldehyde;(2-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)methanol;methylphosphonic acid;hydrate

C16H36O16P4 — CID 159423447

IUPAC2-formylprop-2-enoxy(methyl)phosphinic acid;2-methyl-2-oxo-1,3,2λ5-dioxaphosphinane-5-carbaldehyde;(2-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)methanol;methylphosphonic acid;hydrate
SMILESC=C(C=O)COP(C)(=O)O.CP(=O)(O)O.CP1(=O)OCC(C=O)CO1.CP1(=O)OCC(CO)CO1.O
InChIInChI=1S/C5H11O4P.2C5H9O4P.CH5O3P.H2O/c2*1-10(7)8-3-5(2-6)4-9-10;1-5(3-6)4-9-10(2,7)8;1-5(2,3)4;/h5-6H,2-4H2,1H3;2,5H,3-4H2,1H3;3H,1,4H2,2H3,(H,7,8);1H3,(H2,2,3,4);1H2
InChIKeyJKEOJRTYFMTKEY-UHFFFAOYSA-N
MW608.34 g/mol
LogP0.68
Rot. Bonds6

About 2-formylprop-2-enoxy(methyl)phosphinic acid;2-methyl-2-oxo-1,3,2λ5-dioxaphosphinane-5-carbaldehyde;(2-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)methanol;methylphosphonic acid;hydrate

2-formylprop-2-enoxy(methyl)phosphinic acid;2-methyl-2-oxo-1,3,2λ5-dioxaphosphinane-5-carbaldehyde;(2-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)methanol;methylphosphonic acid;hydrate (PubChem CID 159423447) has the molecular formula C16H36O16P4 and a molecular weight of 608.34 g/mol. Its IUPAC name is 2-formylprop-2-enoxy(methyl)phosphinic acid;2-methyl-2-oxo-1,3,2λ5-dioxaphosphinane-5-carbaldehyde;(2-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)methanol;methylphosphonic acid;hydrate.

Molecular Properties

Compound Name2-formylprop-2-enoxy(methyl)phosphinic acid;2-methyl-2-oxo-1,3,2λ5-dioxaphosphinane-5-carbaldehyde;(2-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)methanol;methylphosphonic acid;hydrate
PubChem CID159423447
Molecular FormulaC16H36O16P4
Molecular Weight608.34 g/mol
Exact Mass608.10
IUPAC Name2-formylprop-2-enoxy(methyl)phosphinic acid;2-methyl-2-oxo-1,3,2λ5-dioxaphosphinane-5-carbaldehyde;(2-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)methanol;methylphosphonic acid;hydrate
SMILESC=C(C=O)COP(C)(=O)O.CP(=O)(O)O.CP1(=O)OCC(C=O)CO1.CP1(=O)OCC(CO)CO1.O
InChIInChI=1S/C5H11O4P.2C5H9O4P.CH5O3P.H2O/c2*1-10(7)8-3-5(2-6)4-9-10;1-5(3-6)4-9-10(2,7)8;1-5(2,3)4;/h5-6H,2-4H2,1H3;2,5H,3-4H2,1H3;3H,1,4H2,2H3,(H,7,8);1H3,(H2,2,3,4);1H2
InChIKeyJKEOJRTYFMTKEY-UHFFFAOYSA-N
XLogP0.68
TPSA260.99 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.34
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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

oxane-3-carbaldehyde;oxan-3-ylmethanol
CID 159628302
[(2S)-2-methoxy-2-oxo-1,2λ5-oxaphospholan-4-yl]methanol
CID 138632639
CID 174319424
CID 174319424
4-(hydroxymethyl)cyclohexane-1-carbaldehyde
CID 523023
CID 58658314
CID 58658314
2-formylprop-2-enyl hypofluorite
CID 145275919
3,3-dimethylcyclobutane-1-carbaldehyde;(3,3-dimethylcyclobutyl)methanol
CID 161058760
cyclopentanecarbaldehyde;cyclopentylmethanol
CID 161180132
[(2R,3S,4S,5S)-4-hydroxy-3-methoxy-5-methyloxolan-2-yl]methoxy-methylphosphinic acid
CID 158256198
1,4-dioxepan-6-ylmethanol
CID 67454962
CID 159227019
CID 159227019
acetaldehyde;[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-methylphosphinic acid;[hydroxy(phosphonooxy)phosphoryl]oxy-methylphosphinic acid;methyl(phosphonooxy)phosphinic acid
CID 157192838

Frequently Asked Questions

What is the IUPAC name of 2-formylprop-2-enoxy(methyl)phosphinic acid;2-methyl-2-oxo-1,3,2λ5-dioxaphosphinane-5-carbaldehyde;(2-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)methanol;methylphosphonic acid;hydrate?
The IUPAC name of 2-formylprop-2-enoxy(methyl)phosphinic acid;2-methyl-2-oxo-1,3,2λ5-dioxaphosphinane-5-carbaldehyde;(2-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)methanol;methylphosphonic acid;hydrate (CID 159423447) is 2-formylprop-2-enoxy(methyl)phosphinic acid;2-methyl-2-oxo-1,3,2λ5-dioxaphosphinane-5-carbaldehyde;(2-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)methanol;methylphosphonic acid;hydrate.
What is the SMILES notation for 2-formylprop-2-enoxy(methyl)phosphinic acid;2-methyl-2-oxo-1,3,2λ5-dioxaphosphinane-5-carbaldehyde;(2-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)methanol;methylphosphonic acid;hydrate?
The canonical SMILES for 2-formylprop-2-enoxy(methyl)phosphinic acid;2-methyl-2-oxo-1,3,2λ5-dioxaphosphinane-5-carbaldehyde;(2-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)methanol;methylphosphonic acid;hydrate is C=C(C=O)COP(C)(=O)O.CP(=O)(O)O.CP1(=O)OCC(C=O)CO1.CP1(=O)OCC(CO)CO1.O.
What is the InChIKey of 2-formylprop-2-enoxy(methyl)phosphinic acid;2-methyl-2-oxo-1,3,2λ5-dioxaphosphinane-5-carbaldehyde;(2-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)methanol;methylphosphonic acid;hydrate?
The InChIKey is JKEOJRTYFMTKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11O4P.2C5H9O4P.CH5O3P.H2O/c2*1-10(7)8-3-5(2-6)4-9-10;1-5(3-6)4-9-10(2,7)8;1-5(2,3)4;/h5-6H,2-4H2,1H3;2,5H,3-4H2,1H3;3H,1,4H2,2H3,(H,7,8);1H3,(H2,2,3,4);1H2.
What are the key properties of 2-formylprop-2-enoxy(methyl)phosphinic acid;2-methyl-2-oxo-1,3,2λ5-dioxaphosphinane-5-carbaldehyde;(2-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)methanol;methylphosphonic acid;hydrate?
2-formylprop-2-enoxy(methyl)phosphinic acid;2-methyl-2-oxo-1,3,2λ5-dioxaphosphinane-5-carbaldehyde;(2-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)methanol;methylphosphonic acid;hydrate has a molecular weight of 608.34 g/mol, XLogP of 0.68, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formylprop-2-enoxy(methyl)phosphinic acid;2-methyl-2-oxo-1,3,2λ5-dioxaphosphinane-5-carbaldehyde;(2-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)methanol;methylphosphonic acid;hydrate is sourced from PubChem (CID 159423447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).