2-(hydroxymethyl)pentane-1,3,5-triol

C6H14O4 — CID 123357506

IUPAC2-(hydroxymethyl)pentane-1,3,5-triol
SMILESOCCC(O)C(CO)CO
InChIInChI=1S/C6H14O4/c7-2-1-6(10)5(3-8)4-9/h5-10H,1-4H2
InChIKeyPGEFSUHGUTWIFW-UHFFFAOYSA-N
MW150.17 g/mol
LogP-1.67
Rot. Bonds5

About 2-(hydroxymethyl)pentane-1,3,5-triol

2-(hydroxymethyl)pentane-1,3,5-triol (PubChem CID 123357506) has the molecular formula C6H14O4 and a molecular weight of 150.17 g/mol. Its IUPAC name is 2-(hydroxymethyl)pentane-1,3,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)pentane-1,3,5-triol
PubChem CID123357506
Molecular FormulaC6H14O4
Molecular Weight150.17 g/mol
Exact Mass150.09
IUPAC Name2-(hydroxymethyl)pentane-1,3,5-triol
SMILESOCCC(O)C(CO)CO
InChIInChI=1S/C6H14O4/c7-2-1-6(10)5(3-8)4-9/h5-10H,1-4H2
InChIKeyPGEFSUHGUTWIFW-UHFFFAOYSA-N
XLogP-1.67
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.17
LogP ≤ 5-1.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethylhexane-1,3-diol
CID 57229845
(2R,3R)-2-(2,2-dimethoxyethyl)pentane-1,3,5-triol
CID 10035953
heptane-1,2,3,4,5,7-hexol
CID 88922638
2-(hydroxymethyl)butane-1,1,4-triol
CID 87270153
3-(1,2-dihydroxyethyl)hexane-1,2,4,6-tetrol
CID 90970017
4,4-dichlorobutane-1,3-diol
CID 22137487
ethane-1,2-diol;2-ethylhexane-1,3-diol;propane
CID 174469450
4-ethyloctane-1,3-diol
CID 57022453
2-fluoro-3-(hydroxymethyl)pentane-1,5-diol
CID 19812553
lithium;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;hydride
CID 173340002
(3S,4S,6S)-7,7-dimethyloctane-1,3,4,5,6-pentol
CID 89370097
4-ethylnonadecane-1,3-diol
CID 57082750

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)pentane-1,3,5-triol?
The IUPAC name of 2-(hydroxymethyl)pentane-1,3,5-triol (CID 123357506) is 2-(hydroxymethyl)pentane-1,3,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)pentane-1,3,5-triol?
The canonical SMILES for 2-(hydroxymethyl)pentane-1,3,5-triol is OCCC(O)C(CO)CO.
What is the InChIKey of 2-(hydroxymethyl)pentane-1,3,5-triol?
The InChIKey is PGEFSUHGUTWIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O4/c7-2-1-6(10)5(3-8)4-9/h5-10H,1-4H2.
What are the key properties of 2-(hydroxymethyl)pentane-1,3,5-triol?
2-(hydroxymethyl)pentane-1,3,5-triol has a molecular weight of 150.17 g/mol, XLogP of -1.67, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)pentane-1,3,5-triol is sourced from PubChem (CID 123357506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).