2,2-bis(hydroxymethyl)propane-1,3-diol;butane-1,2,2,3-tetrol

C9H22O8 — CID 87217327

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;butane-1,2,2,3-tetrol
SMILESCC(O)C(O)(O)CO.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.C4H10O4/c6-1-5(2-7,3-8)4-9;1-3(6)4(7,8)2-5/h6-9H,1-4H2;3,5-8H,2H2,1H3
InChIKeyCMXCJQOCCWBJMI-UHFFFAOYSA-N
MW258.27 g/mol
LogP-4.02
Rot. Bonds6

About 2,2-bis(hydroxymethyl)propane-1,3-diol;butane-1,2,2,3-tetrol

2,2-bis(hydroxymethyl)propane-1,3-diol;butane-1,2,2,3-tetrol (PubChem CID 87217327) has the molecular formula C9H22O8 and a molecular weight of 258.27 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;butane-1,2,2,3-tetrol.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;butane-1,2,2,3-tetrol
PubChem CID87217327
Molecular FormulaC9H22O8
Molecular Weight258.27 g/mol
Exact Mass258.13
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;butane-1,2,2,3-tetrol
SMILESCC(O)C(O)(O)CO.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.C4H10O4/c6-1-5(2-7,3-8)4-9;1-3(6)4(7,8)2-5/h6-9H,1-4H2;3,5-8H,2H2,1H3
InChIKeyCMXCJQOCCWBJMI-UHFFFAOYSA-N
XLogP-4.02
TPSA161.84 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.27
LogP ≤ 5-4.02
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;butane-1,2,2,3-tetrol?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;butane-1,2,2,3-tetrol (CID 87217327) is 2,2-bis(hydroxymethyl)propane-1,3-diol;butane-1,2,2,3-tetrol.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;butane-1,2,2,3-tetrol?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;butane-1,2,2,3-tetrol is CC(O)C(O)(O)CO.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;butane-1,2,2,3-tetrol?
The InChIKey is CMXCJQOCCWBJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4.C4H10O4/c6-1-5(2-7,3-8)4-9;1-3(6)4(7,8)2-5/h6-9H,1-4H2;3,5-8H,2H2,1H3.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;butane-1,2,2,3-tetrol?
2,2-bis(hydroxymethyl)propane-1,3-diol;butane-1,2,2,3-tetrol has a molecular weight of 258.27 g/mol, XLogP of -4.02, 6 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;butane-1,2,2,3-tetrol is sourced from PubChem (CID 87217327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).