2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(oxaldehydic acid)

C13H20O16 — CID 173242555

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(oxaldehydic acid)
SMILESO=CC(=O)O.O=CC(=O)O.O=CC(=O)O.O=CC(=O)O.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.4C2H2O3/c6-1-5(2-7,3-8)4-9;4*3-1-2(4)5/h6-9H,1-4H2;4*1H,(H,4,5)
InChIKeyFGQNBWBYFALBBS-UHFFFAOYSA-N
MW432.29 g/mol
LogP-4.98
Rot. Bonds8

About 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(oxaldehydic acid)

2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(oxaldehydic acid) (PubChem CID 173242555) has the molecular formula C13H20O16 and a molecular weight of 432.29 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(oxaldehydic acid).

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(oxaldehydic acid)
PubChem CID173242555
Molecular FormulaC13H20O16
Molecular Weight432.29 g/mol
Exact Mass432.08
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(oxaldehydic acid)
SMILESO=CC(=O)O.O=CC(=O)O.O=CC(=O)O.O=CC(=O)O.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.4C2H2O3/c6-1-5(2-7,3-8)4-9;4*3-1-2(4)5/h6-9H,1-4H2;4*1H,(H,4,5)
InChIKeyFGQNBWBYFALBBS-UHFFFAOYSA-N
XLogP-4.98
TPSA298.40 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500432.29
LogP ≤ 5-4.98
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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-ethyl-2-(hydroxymethyl)propane-1,3-diol;oxaldehydic acid;prop-2-enoic acid
CID 175462239
acetic acid;bis(2,2-bis(hydroxymethyl)propane-1,3-diol)
CID 173446571
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetrakis(butanedioic acid)
CID 173039595
2,2-bis(hydroxymethyl)propane-1,3-diol;phosphoric acid;prop-2-enoic acid
CID 175094924
2,2-bis(hydroxymethyl)(113C)propane-1,3-diol
CID 162343547
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-sulfanylacetic acid
CID 87122527
2,2-bis(hydroxymethyl)propane-1,3-diol;prop-2-enal
CID 88845117
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(2-sulfanylacetic acid)
CID 53442619
CID 172736790
CID 172736790

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(oxaldehydic acid)?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(oxaldehydic acid) (CID 173242555) is 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(oxaldehydic acid).
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(oxaldehydic acid)?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(oxaldehydic acid) is O=CC(=O)O.O=CC(=O)O.O=CC(=O)O.O=CC(=O)O.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(oxaldehydic acid)?
The InChIKey is FGQNBWBYFALBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4.4C2H2O3/c6-1-5(2-7,3-8)4-9;4*3-1-2(4)5/h6-9H,1-4H2;4*1H,(H,4,5).
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(oxaldehydic acid)?
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(oxaldehydic acid) has a molecular weight of 432.29 g/mol, XLogP of -4.98, 8 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(oxaldehydic acid) is sourced from PubChem (CID 173242555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).