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

C19H34O13 — CID 175322608

IUPAC2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;tris(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.C=CC(=O)O.OCC(CO)(CO)COCC(CO)(CO)CO
InChIInChI=1S/C10H22O7.3C3H4O2/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16;3*1-2-3(4)5/h11-16H,1-8H2;3*2H,1H2,(H,4,5)
InChIKeyUVCMVZPTOJFNOE-UHFFFAOYSA-N
MW470.47 g/mol
LogP-2.30
Rot. Bonds13

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

2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;tris(prop-2-enoic acid) (PubChem CID 175322608) has the molecular formula C19H34O13 and a molecular weight of 470.47 g/mol. Its IUPAC name is 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;tris(prop-2-enoic acid).

Molecular Properties

Compound Name2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;tris(prop-2-enoic acid)
PubChem CID175322608
Molecular FormulaC19H34O13
Molecular Weight470.47 g/mol
Exact Mass470.20
IUPAC Name2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;tris(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.C=CC(=O)O.OCC(CO)(CO)COCC(CO)(CO)CO
InChIInChI=1S/C10H22O7.3C3H4O2/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16;3*1-2-3(4)5/h11-16H,1-8H2;3*2H,1H2,(H,4,5)
InChIKeyUVCMVZPTOJFNOE-UHFFFAOYSA-N
XLogP-2.30
TPSA242.51 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.47
LogP ≤ 5-2.30
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

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;tris(prop-2-enoic acid)?
The IUPAC name of 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;tris(prop-2-enoic acid) (CID 175322608) is 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;tris(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;tris(prop-2-enoic acid)?
The canonical SMILES for 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;tris(prop-2-enoic acid) is C=CC(=O)O.C=CC(=O)O.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;tris(prop-2-enoic acid)?
The InChIKey is UVCMVZPTOJFNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O7.3C3H4O2/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16;3*1-2-3(4)5/h11-16H,1-8H2;3*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;tris(prop-2-enoic acid)?
2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;tris(prop-2-enoic acid) has a molecular weight of 470.47 g/mol, XLogP of -2.30, 13 rotatable bonds, 9 hydrogen bond donors, and 10 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;tris(prop-2-enoic acid) is sourced from PubChem (CID 175322608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).