3,3-bis(hydroxymethyl)butane-1,1,1,4-tetrol

C6H14O6 — CID 57011443

IUPAC3,3-bis(hydroxymethyl)butane-1,1,1,4-tetrol
SMILESOCC(CO)(CO)CC(O)(O)O
InChIInChI=1S/C6H14O6/c7-2-5(3-8,4-9)1-6(10,11)12/h7-12H,1-4H2
InChIKeyAXKLSEHRUHRCIJ-UHFFFAOYSA-N
MW182.17 g/mol
LogP-3.03
Rot. Bonds5

About 3,3-bis(hydroxymethyl)butane-1,1,1,4-tetrol

3,3-bis(hydroxymethyl)butane-1,1,1,4-tetrol (PubChem CID 57011443) has the molecular formula C6H14O6 and a molecular weight of 182.17 g/mol. Its IUPAC name is 3,3-bis(hydroxymethyl)butane-1,1,1,4-tetrol.

Molecular Properties

Compound Name3,3-bis(hydroxymethyl)butane-1,1,1,4-tetrol
PubChem CID57011443
Molecular FormulaC6H14O6
Molecular Weight182.17 g/mol
Exact Mass182.08
IUPAC Name3,3-bis(hydroxymethyl)butane-1,1,1,4-tetrol
SMILESOCC(CO)(CO)CC(O)(O)O
InChIInChI=1S/C6H14O6/c7-2-5(3-8,4-9)1-6(10,11)12/h7-12H,1-4H2
InChIKeyAXKLSEHRUHRCIJ-UHFFFAOYSA-N
XLogP-3.03
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500182.17
LogP ≤ 5-3.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethane-1,1,1,2-tetrol
CID 22259953
2,2-bis(hydroxymethyl)(113C)propane-1,3-diol
CID 162343547
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);zinc
CID 175286954
actinium;2,2-bis(hydroxymethyl)propane-1,3-diol
CID 18715964
sodium;2,2-bis(hydroxymethyl)propane-1,3-diol;hydride
CID 173460114
2,4-diethyl-2,4-bis(hydroxymethyl)pentane-1,5-diol
CID 11644235
2-(hydroxymethyl)-2-[2,2,2-tris(diethylamino)ethyl]propane-1,3-diol
CID 175722922
2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-dimethylpropane
CID 157350267
2-(bromomethyl)-2-(hydroxymethyl)propane-1,3-diol
CID 157283280
1-deuterio-2,2-bis(hydroxymethyl)propane-1,3-diol
CID 175726110
3-bromo-2,2-bis(bromomethyl)propan-1-ol
CID 15206
tetrakis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetraazide
CID 173049847

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(hydroxymethyl)butane-1,1,1,4-tetrol?
The IUPAC name of 3,3-bis(hydroxymethyl)butane-1,1,1,4-tetrol (CID 57011443) is 3,3-bis(hydroxymethyl)butane-1,1,1,4-tetrol.
What is the SMILES notation for 3,3-bis(hydroxymethyl)butane-1,1,1,4-tetrol?
The canonical SMILES for 3,3-bis(hydroxymethyl)butane-1,1,1,4-tetrol is OCC(CO)(CO)CC(O)(O)O.
What is the InChIKey of 3,3-bis(hydroxymethyl)butane-1,1,1,4-tetrol?
The InChIKey is AXKLSEHRUHRCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O6/c7-2-5(3-8,4-9)1-6(10,11)12/h7-12H,1-4H2.
What are the key properties of 3,3-bis(hydroxymethyl)butane-1,1,1,4-tetrol?
3,3-bis(hydroxymethyl)butane-1,1,1,4-tetrol has a molecular weight of 182.17 g/mol, XLogP of -3.03, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(hydroxymethyl)butane-1,1,1,4-tetrol is sourced from PubChem (CID 57011443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).