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

C9H18O6 — CID 174613094

IUPAC2-(hydroxymethyl)-2-(methoxymethyl)propane-1,3-diol;prop-2-enoic acid
SMILESC=CC(=O)O.COCC(CO)(CO)CO
InChIInChI=1S/C6H14O4.C3H4O2/c1-10-5-6(2-7,3-8)4-9;1-2-3(4)5/h7-9H,2-5H2,1H3;2H,1H2,(H,4,5)
InChIKeyKKPLMKBLKGGNIP-UHFFFAOYSA-N
MW222.24 g/mol
LogP-1.15
Rot. Bonds6

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

2-(hydroxymethyl)-2-(methoxymethyl)propane-1,3-diol;prop-2-enoic acid (PubChem CID 174613094) has the molecular formula C9H18O6 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-(methoxymethyl)propane-1,3-diol;prop-2-enoic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-(methoxymethyl)propane-1,3-diol;prop-2-enoic acid
PubChem CID174613094
Molecular FormulaC9H18O6
Molecular Weight222.24 g/mol
Exact Mass222.11
IUPAC Name2-(hydroxymethyl)-2-(methoxymethyl)propane-1,3-diol;prop-2-enoic acid
SMILESC=CC(=O)O.COCC(CO)(CO)CO
InChIInChI=1S/C6H14O4.C3H4O2/c1-10-5-6(2-7,3-8)4-9;1-2-3(4)5/h7-9H,2-5H2,1H3;2H,1H2,(H,4,5)
InChIKeyKKPLMKBLKGGNIP-UHFFFAOYSA-N
XLogP-1.15
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 5-1.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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;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;octakis(prop-2-enoic acid)
CID 162108316
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);undecakis(prop-2-enoic acid)
CID 173334084
hexane;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid
CID 88673910
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
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
2-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]ethane-1,1,1,2-tetrol;prop-2-enoic acid
CID 175271048

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-(methoxymethyl)propane-1,3-diol;prop-2-enoic acid?
The IUPAC name of 2-(hydroxymethyl)-2-(methoxymethyl)propane-1,3-diol;prop-2-enoic acid (CID 174613094) is 2-(hydroxymethyl)-2-(methoxymethyl)propane-1,3-diol;prop-2-enoic acid.
What is the SMILES notation for 2-(hydroxymethyl)-2-(methoxymethyl)propane-1,3-diol;prop-2-enoic acid?
The canonical SMILES for 2-(hydroxymethyl)-2-(methoxymethyl)propane-1,3-diol;prop-2-enoic acid is C=CC(=O)O.COCC(CO)(CO)CO.
What is the InChIKey of 2-(hydroxymethyl)-2-(methoxymethyl)propane-1,3-diol;prop-2-enoic acid?
The InChIKey is KKPLMKBLKGGNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O4.C3H4O2/c1-10-5-6(2-7,3-8)4-9;1-2-3(4)5/h7-9H,2-5H2,1H3;2H,1H2,(H,4,5).
What are the key properties of 2-(hydroxymethyl)-2-(methoxymethyl)propane-1,3-diol;prop-2-enoic acid?
2-(hydroxymethyl)-2-(methoxymethyl)propane-1,3-diol;prop-2-enoic acid has a molecular weight of 222.24 g/mol, XLogP of -1.15, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-(methoxymethyl)propane-1,3-diol;prop-2-enoic acid is sourced from PubChem (CID 174613094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).