butane-1,2,3-triol

C4H10O3 — CID 20497

IUPACbutane-1,2,3-triol
SMILESCC(O)C(O)CO
InChIInChI=1S/C4H10O3/c1-3(6)4(7)2-5/h3-7H,2H2,1H3
InChIKeyYAXKTBLXMTYWDQ-UHFFFAOYSA-N
MW106.12 g/mol
LogP-1.28
Rot. Bonds2

About butane-1,2,3-triol

butane-1,2,3-triol (PubChem CID 20497) has the molecular formula C4H10O3 and a molecular weight of 106.12 g/mol. Its IUPAC name is butane-1,2,3-triol.

Molecular Properties

Compound Namebutane-1,2,3-triol
PubChem CID20497
Molecular FormulaC4H10O3
Molecular Weight106.12 g/mol
Exact Mass106.06
IUPAC Namebutane-1,2,3-triol
SMILESCC(O)C(O)CO
InChIInChI=1S/C4H10O3/c1-3(6)4(7)2-5/h3-7H,2H2,1H3
InChIKeyYAXKTBLXMTYWDQ-UHFFFAOYSA-N
XLogP-1.28
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.12
LogP ≤ 5-1.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of butane-1,2,3-triol?
The IUPAC name of butane-1,2,3-triol (CID 20497) is butane-1,2,3-triol.
What is the SMILES notation for butane-1,2,3-triol?
The canonical SMILES for butane-1,2,3-triol is CC(O)C(O)CO.
What is the InChIKey of butane-1,2,3-triol?
The InChIKey is YAXKTBLXMTYWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O3/c1-3(6)4(7)2-5/h3-7H,2H2,1H3.
What are the key properties of butane-1,2,3-triol?
butane-1,2,3-triol has a molecular weight of 106.12 g/mol, XLogP of -1.28, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,2,3-triol is sourced from PubChem (CID 20497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).