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

C22H38O15 — CID 173151214

IUPAC2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;tetrakis(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.OCC(CO)(CO)COCC(CO)(CO)CO
InChIInChI=1S/C10H22O7.4C3H4O2/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16;4*1-2-3(4)5/h11-16H,1-8H2;4*2H,1H2,(H,4,5)
InChIKeyOCBRTYQDFGGHQK-UHFFFAOYSA-N
MW542.53 g/mol
LogP-2.04
Rot. Bonds14

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

2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;tetrakis(prop-2-enoic acid) (PubChem CID 173151214) has the molecular formula C22H38O15 and a molecular weight of 542.53 g/mol. Its IUPAC name is 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;tetrakis(prop-2-enoic acid).

Molecular Properties

Compound Name2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;tetrakis(prop-2-enoic acid)
PubChem CID173151214
Molecular FormulaC22H38O15
Molecular Weight542.53 g/mol
Exact Mass542.22
IUPAC Name2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;tetrakis(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.OCC(CO)(CO)COCC(CO)(CO)CO
InChIInChI=1S/C10H22O7.4C3H4O2/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16;4*1-2-3(4)5/h11-16H,1-8H2;4*2H,1H2,(H,4,5)
InChIKeyOCBRTYQDFGGHQK-UHFFFAOYSA-N
XLogP-2.04
TPSA279.81 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500542.53
LogP ≤ 5-2.04
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

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;tetrakis(prop-2-enoic acid)?
The IUPAC name of 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;tetrakis(prop-2-enoic acid) (CID 173151214) is 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;tetrakis(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;tetrakis(prop-2-enoic acid)?
The canonical SMILES for 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;tetrakis(prop-2-enoic acid) is C=CC(=O)O.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;tetrakis(prop-2-enoic acid)?
The InChIKey is OCBRTYQDFGGHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O7.4C3H4O2/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16;4*1-2-3(4)5/h11-16H,1-8H2;4*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;tetrakis(prop-2-enoic acid)?
2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;tetrakis(prop-2-enoic acid) has a molecular weight of 542.53 g/mol, XLogP of -2.04, 14 rotatable bonds, 10 hydrogen bond donors, and 11 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;tetrakis(prop-2-enoic acid) is sourced from PubChem (CID 173151214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).