2,2-bis(hydroxymethyl)propane-1,3-diol;phosphoric acid;prop-2-enoic acid

C8H19O10P — CID 175094924

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;phosphoric acid;prop-2-enoic acid
SMILESC=CC(=O)O.O=P(O)(O)O.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.C3H4O2.H3O4P/c6-1-5(2-7,3-8)4-9;1-2-3(4)5;1-5(2,3)4/h6-9H,1-4H2;2H,1H2,(H,4,5);(H3,1,2,3,4)
InChIKeyZTYOMASKEMZBCY-UHFFFAOYSA-N
MW306.20 g/mol
LogP-2.73
Rot. Bonds5

About 2,2-bis(hydroxymethyl)propane-1,3-diol;phosphoric acid;prop-2-enoic acid

2,2-bis(hydroxymethyl)propane-1,3-diol;phosphoric acid;prop-2-enoic acid (PubChem CID 175094924) has the molecular formula C8H19O10P and a molecular weight of 306.20 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;phosphoric acid;prop-2-enoic acid.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;phosphoric acid;prop-2-enoic acid
PubChem CID175094924
Molecular FormulaC8H19O10P
Molecular Weight306.20 g/mol
Exact Mass306.07
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;phosphoric acid;prop-2-enoic acid
SMILESC=CC(=O)O.O=P(O)(O)O.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.C3H4O2.H3O4P/c6-1-5(2-7,3-8)4-9;1-2-3(4)5;1-5(2,3)4/h6-9H,1-4H2;2H,1H2,(H,4,5);(H3,1,2,3,4)
InChIKeyZTYOMASKEMZBCY-UHFFFAOYSA-N
XLogP-2.73
TPSA195.98 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.20
LogP ≤ 5-2.73
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis(hydroxymethyl)propane-1,3-diol;octakis(prop-2-enoic acid)
CID 162108316
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);undecakis(prop-2-enoic acid)
CID 173334084
pentakis(2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol);phosphoric acid;pentakis(prop-2-enoic acid)
CID 172829599
2,2-bis(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid;trimethyl phosphate
CID 174679316
2,2-bis(hydroxymethyl)propane-1,3-diol;propan-1-ol;tris(prop-2-enoic acid)
CID 172739717
2,2-bis(hydroxymethyl)propane-1,3-diol;2-methylprop-2-enoic acid;tris(prop-2-enoic acid)
CID 159680832
2,2-bis(hydroxymethyl)propane-1,3-diol;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;hexakis(prop-2-enoic acid)
CID 175217671
acetylene;phosphoric acid;prop-2-enoic acid
CID 175312819
pentakis(2,2-bis(hydroxymethyl)propane-1,3-diol);prop-2-enoic acid;undecane
CID 158659155
2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;heptakis(prop-2-enoic acid)
CID 175143694
acetic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(prop-2-enoic acid)
CID 159422742
2,2-dimethylpropan-1-ol;bis(prop-2-enoic acid)
CID 175907973

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;phosphoric acid;prop-2-enoic acid?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;phosphoric acid;prop-2-enoic acid (CID 175094924) is 2,2-bis(hydroxymethyl)propane-1,3-diol;phosphoric acid;prop-2-enoic acid.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;phosphoric acid;prop-2-enoic acid?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;phosphoric acid;prop-2-enoic acid is C=CC(=O)O.O=P(O)(O)O.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;phosphoric acid;prop-2-enoic acid?
The InChIKey is ZTYOMASKEMZBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4.C3H4O2.H3O4P/c6-1-5(2-7,3-8)4-9;1-2-3(4)5;1-5(2,3)4/h6-9H,1-4H2;2H,1H2,(H,4,5);(H3,1,2,3,4).
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;phosphoric acid;prop-2-enoic acid?
2,2-bis(hydroxymethyl)propane-1,3-diol;phosphoric acid;prop-2-enoic acid has a molecular weight of 306.20 g/mol, XLogP of -2.73, 5 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;phosphoric acid;prop-2-enoic acid is sourced from PubChem (CID 175094924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).