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

C11H25O10P — CID 174679316

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid;trimethyl phosphate
SMILESC=CC(=O)O.COP(=O)(OC)OC.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.C3H9O4P.C3H4O2/c6-1-5(2-7,3-8)4-9;1-5-8(4,6-2)7-3;1-2-3(4)5/h6-9H,1-4H2;1-3H3;2H,1H2,(H,4,5)
InChIKeyIUEDBZFKMSQYLL-UHFFFAOYSA-N
MW348.29 g/mol
LogP-0.77
Rot. Bonds8

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

2,2-bis(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid;trimethyl phosphate (PubChem CID 174679316) has the molecular formula C11H25O10P and a molecular weight of 348.29 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid;trimethyl phosphate.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid;trimethyl phosphate
PubChem CID174679316
Molecular FormulaC11H25O10P
Molecular Weight348.29 g/mol
Exact Mass348.12
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid;trimethyl phosphate
SMILESC=CC(=O)O.COP(=O)(OC)OC.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.C3H9O4P.C3H4O2/c6-1-5(2-7,3-8)4-9;1-5-8(4,6-2)7-3;1-2-3(4)5/h6-9H,1-4H2;1-3H3;2H,1H2,(H,4,5)
InChIKeyIUEDBZFKMSQYLL-UHFFFAOYSA-N
XLogP-0.77
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.29
LogP ≤ 5-0.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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;phosphoric acid;prop-2-enoic acid
CID 175094924
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
2-(hydroxymethyl)-2-(methoxymethyl)propane-1,3-diol;prop-2-enoic acid
CID 174613094
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-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;hexakis(prop-2-enoic acid)
CID 175217671
2,2-bis(hydroxymethyl)propane-1,3-diol;2-methylprop-2-enoic acid;tris(prop-2-enoic acid)
CID 159680832
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
pentakis(2,2-bis(hydroxymethyl)propane-1,3-diol);prop-2-enoic acid;undecane
CID 158659155
methyl dihydrogen phosphate;prop-2-enoic acid
CID 159593084
2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;heptakis(prop-2-enoic acid)
CID 175143694
2,2-bis(hydroxymethyl)propane-1,3-diol;dimethyl phosphono phosphate
CID 87840038

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid;trimethyl phosphate?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid;trimethyl phosphate (CID 174679316) is 2,2-bis(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid;trimethyl phosphate.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid;trimethyl phosphate?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid;trimethyl phosphate is C=CC(=O)O.COP(=O)(OC)OC.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid;trimethyl phosphate?
The InChIKey is IUEDBZFKMSQYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4.C3H9O4P.C3H4O2/c6-1-5(2-7,3-8)4-9;1-5-8(4,6-2)7-3;1-2-3(4)5/h6-9H,1-4H2;1-3H3;2H,1H2,(H,4,5).
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid;trimethyl phosphate?
2,2-bis(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid;trimethyl phosphate has a molecular weight of 348.29 g/mol, XLogP of -0.77, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid;trimethyl phosphate is sourced from PubChem (CID 174679316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).