2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid

C13H26O9 — CID 87143500

IUPAC2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid
SMILESC=CC(=O)O.OCC(CO)(CO)COCC(CO)(CO)CO
InChIInChI=1S/C10H22O7.C3H4O2/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16;1-2-3(4)5/h11-16H,1-8H2;2H,1H2,(H,4,5)
InChIKeyMUBQKSBEWRYKES-UHFFFAOYSA-N
MW326.34 g/mol
LogP-2.81
Rot. Bonds11

About 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid

2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid (PubChem CID 87143500) has the molecular formula C13H26O9 and a molecular weight of 326.34 g/mol. Its IUPAC name is 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid.

Molecular Properties

Compound Name2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid
PubChem CID87143500
Molecular FormulaC13H26O9
Molecular Weight326.34 g/mol
Exact Mass326.16
IUPAC Name2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid
SMILESC=CC(=O)O.OCC(CO)(CO)COCC(CO)(CO)CO
InChIInChI=1S/C10H22O7.C3H4O2/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16;1-2-3(4)5/h11-16H,1-8H2;2H,1H2,(H,4,5)
InChIKeyMUBQKSBEWRYKES-UHFFFAOYSA-N
XLogP-2.81
TPSA167.91 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.34
LogP ≤ 5-2.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid?
The IUPAC name of 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid (CID 87143500) is 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid.
What is the SMILES notation for 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid?
The canonical SMILES for 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid is C=CC(=O)O.OCC(CO)(CO)COCC(CO)(CO)CO.
What is the InChIKey of 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid?
The InChIKey is MUBQKSBEWRYKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O7.C3H4O2/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16;1-2-3(4)5/h11-16H,1-8H2;2H,1H2,(H,4,5).
What are the key properties of 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid?
2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid has a molecular weight of 326.34 g/mol, XLogP of -2.81, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid is sourced from PubChem (CID 87143500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).