butane-1,1,4-triol

C4H10O3 — CID 11815830

IUPACbutane-1,1,4-triol
SMILESOCCCC(O)O
InChIInChI=1S/C4H10O3/c5-3-1-2-4(6)7/h4-7H,1-3H2
InChIKeyCLQZEZFINZCXFG-UHFFFAOYSA-N
MW106.12 g/mol
LogP-0.93
Rot. Bonds3

About butane-1,1,4-triol

butane-1,1,4-triol (PubChem CID 11815830) has the molecular formula C4H10O3 and a molecular weight of 106.12 g/mol. Its IUPAC name is butane-1,1,4-triol.

Molecular Properties

Compound Namebutane-1,1,4-triol
PubChem CID11815830
Molecular FormulaC4H10O3
Molecular Weight106.12 g/mol
Exact Mass106.06
IUPAC Namebutane-1,1,4-triol
SMILESOCCCC(O)O
InChIInChI=1S/C4H10O3/c5-3-1-2-4(6)7/h4-7H,1-3H2
InChIKeyCLQZEZFINZCXFG-UHFFFAOYSA-N
XLogP-0.93
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 ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butane-1,1,4-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butane-1,1,4-triol?
The IUPAC name of butane-1,1,4-triol (CID 11815830) is butane-1,1,4-triol.
What is the SMILES notation for butane-1,1,4-triol?
The canonical SMILES for butane-1,1,4-triol is OCCCC(O)O.
What is the InChIKey of butane-1,1,4-triol?
The InChIKey is CLQZEZFINZCXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O3/c5-3-1-2-4(6)7/h4-7H,1-3H2.
What are the key properties of butane-1,1,4-triol?
butane-1,1,4-triol has a molecular weight of 106.12 g/mol, XLogP of -0.93, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,1,4-triol is sourced from PubChem (CID 11815830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).