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

C5H12O4 — CID 87270153

IUPAC2-(hydroxymethyl)butane-1,1,4-triol
SMILESOCCC(CO)C(O)O
InChIInChI=1S/C5H12O4/c6-2-1-4(3-7)5(8)9/h4-9H,1-3H2
InChIKeyFUTLMMOLPRAUOJ-UHFFFAOYSA-N
MW136.15 g/mol
LogP-1.71
Rot. Bonds4

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

2-(hydroxymethyl)butane-1,1,4-triol (PubChem CID 87270153) has the molecular formula C5H12O4 and a molecular weight of 136.15 g/mol. Its IUPAC name is 2-(hydroxymethyl)butane-1,1,4-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)butane-1,1,4-triol
PubChem CID87270153
Molecular FormulaC5H12O4
Molecular Weight136.15 g/mol
Exact Mass136.07
IUPAC Name2-(hydroxymethyl)butane-1,1,4-triol
SMILESOCCC(CO)C(O)O
InChIInChI=1S/C5H12O4/c6-2-1-4(3-7)5(8)9/h4-9H,1-3H2
InChIKeyFUTLMMOLPRAUOJ-UHFFFAOYSA-N
XLogP-1.71
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 5-1.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(hydroxymethyl)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

Related Compounds

2-(hydroxymethyl)pentane-1,3,5-triol
CID 123357506
2-fluoro-3-(hydroxymethyl)pentane-1,5-diol
CID 19812553
2-ethyl-3-(2-hydroxyethyl)pentane-1,5-diol
CID 90222237
5-(hydroxymethyl)hept-2-yne-1,4,7-triol
CID 57239510
2-prop-2-enylpropane-1,1,3-triol
CID 87898670
2-heptacosan-14-ylbutane-1,4-diol
CID 89333214
heptane-1,2,3,4,5,7-hexol
CID 88922638
3-(1,2-dihydroxyethyl)hexane-1,2,4,6-tetrol
CID 90970017
(2R,3R)-2-(2,2-dimethoxyethyl)pentane-1,3,5-triol
CID 10035953
1-fluoropropane-1,3-diol
CID 91101835
butane-1,3-diol
CID 159666523
4-ethylhexane-1,3-diol
CID 57229845

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)butane-1,1,4-triol?
The IUPAC name of 2-(hydroxymethyl)butane-1,1,4-triol (CID 87270153) is 2-(hydroxymethyl)butane-1,1,4-triol.
What is the SMILES notation for 2-(hydroxymethyl)butane-1,1,4-triol?
The canonical SMILES for 2-(hydroxymethyl)butane-1,1,4-triol is OCCC(CO)C(O)O.
What is the InChIKey of 2-(hydroxymethyl)butane-1,1,4-triol?
The InChIKey is FUTLMMOLPRAUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4/c6-2-1-4(3-7)5(8)9/h4-9H,1-3H2.
What are the key properties of 2-(hydroxymethyl)butane-1,1,4-triol?
2-(hydroxymethyl)butane-1,1,4-triol has a molecular weight of 136.15 g/mol, XLogP of -1.71, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)butane-1,1,4-triol is sourced from PubChem (CID 87270153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).