3,3-bis(hydroxymethyl)butane-1,2,4-triol

C6H14O5 — CID 87545597

IUPAC3,3-bis(hydroxymethyl)butane-1,2,4-triol
SMILESOCC(O)C(CO)(CO)CO
InChIInChI=1S/C6H14O5/c7-1-5(11)6(2-8,3-9)4-10/h5,7-11H,1-4H2
InChIKeyTUIRHIJZQPZPGE-UHFFFAOYSA-N
MW166.17 g/mol
LogP-2.70
Rot. Bonds5

About 3,3-bis(hydroxymethyl)butane-1,2,4-triol

3,3-bis(hydroxymethyl)butane-1,2,4-triol (PubChem CID 87545597) has the molecular formula C6H14O5 and a molecular weight of 166.17 g/mol. Its IUPAC name is 3,3-bis(hydroxymethyl)butane-1,2,4-triol.

Molecular Properties

Compound Name3,3-bis(hydroxymethyl)butane-1,2,4-triol
PubChem CID87545597
Molecular FormulaC6H14O5
Molecular Weight166.17 g/mol
Exact Mass166.08
IUPAC Name3,3-bis(hydroxymethyl)butane-1,2,4-triol
SMILESOCC(O)C(CO)(CO)CO
InChIInChI=1S/C6H14O5/c7-1-5(11)6(2-8,3-9)4-10/h5,7-11H,1-4H2
InChIKeyTUIRHIJZQPZPGE-UHFFFAOYSA-N
XLogP-2.70
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.17
LogP ≤ 5-2.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(hydroxymethyl)butane-1,2,4-triol?
The IUPAC name of 3,3-bis(hydroxymethyl)butane-1,2,4-triol (CID 87545597) is 3,3-bis(hydroxymethyl)butane-1,2,4-triol.
What is the SMILES notation for 3,3-bis(hydroxymethyl)butane-1,2,4-triol?
The canonical SMILES for 3,3-bis(hydroxymethyl)butane-1,2,4-triol is OCC(O)C(CO)(CO)CO.
What is the InChIKey of 3,3-bis(hydroxymethyl)butane-1,2,4-triol?
The InChIKey is TUIRHIJZQPZPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O5/c7-1-5(11)6(2-8,3-9)4-10/h5,7-11H,1-4H2.
What are the key properties of 3,3-bis(hydroxymethyl)butane-1,2,4-triol?
3,3-bis(hydroxymethyl)butane-1,2,4-triol has a molecular weight of 166.17 g/mol, XLogP of -2.70, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(hydroxymethyl)butane-1,2,4-triol is sourced from PubChem (CID 87545597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).