butane-1,2,4-triol

C4H10O3 — CID 18302

IUPACbutane-1,2,4-triol
SMILESOCCC(O)CO
InChIInChI=1S/C4H10O3/c5-2-1-4(7)3-6/h4-7H,1-3H2
InChIKeyARXKVVRQIIOZGF-UHFFFAOYSA-N
MW106.12 g/mol
LogP-1.28
Rot. Bonds3

About butane-1,2,4-triol

butane-1,2,4-triol (PubChem CID 18302) has the molecular formula C4H10O3 and a molecular weight of 106.12 g/mol. Its IUPAC name is butane-1,2,4-triol.

Molecular Properties

Compound Namebutane-1,2,4-triol
PubChem CID18302
Molecular FormulaC4H10O3
Molecular Weight106.12 g/mol
Exact Mass106.06
IUPAC Namebutane-1,2,4-triol
SMILESOCCC(O)CO
InChIInChI=1S/C4H10O3/c5-2-1-4(7)3-6/h4-7H,1-3H2
InChIKeyARXKVVRQIIOZGF-UHFFFAOYSA-N
XLogP-1.28
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
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-1,2,4-triol?
The IUPAC name of butane-1,2,4-triol (CID 18302) is butane-1,2,4-triol.
What is the SMILES notation for butane-1,2,4-triol?
The canonical SMILES for butane-1,2,4-triol is OCCC(O)CO.
What is the InChIKey of butane-1,2,4-triol?
The InChIKey is ARXKVVRQIIOZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O3/c5-2-1-4(7)3-6/h4-7H,1-3H2.
What are the key properties of butane-1,2,4-triol?
butane-1,2,4-triol has a molecular weight of 106.12 g/mol, XLogP of -1.28, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,2,4-triol is sourced from PubChem (CID 18302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).