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

C6H14O4 — CID 174486328

IUPAC2-(hydroxymethyl)pentane-1,1,3-triol
SMILESCCC(O)C(CO)C(O)O
InChIInChI=1S/C6H14O4/c1-2-5(8)4(3-7)6(9)10/h4-10H,2-3H2,1H3
InChIKeyYAOQUOAWWHBWEZ-UHFFFAOYSA-N
MW150.17 g/mol
LogP-1.32
Rot. Bonds4

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

2-(hydroxymethyl)pentane-1,1,3-triol (PubChem CID 174486328) has the molecular formula C6H14O4 and a molecular weight of 150.17 g/mol. Its IUPAC name is 2-(hydroxymethyl)pentane-1,1,3-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)pentane-1,1,3-triol
PubChem CID174486328
Molecular FormulaC6H14O4
Molecular Weight150.17 g/mol
Exact Mass150.09
IUPAC Name2-(hydroxymethyl)pentane-1,1,3-triol
SMILESCCC(O)C(CO)C(O)O
InChIInChI=1S/C6H14O4/c1-2-5(8)4(3-7)6(9)10/h4-10H,2-3H2,1H3
InChIKeyYAOQUOAWWHBWEZ-UHFFFAOYSA-N
XLogP-1.32
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.17
LogP ≤ 5-1.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-propan-2-ylpentane-1,3-diol
CID 59911349
(2S,3S)-pentane-1,2,3-triol
CID 11636797
pentane-1,2,3-triol
CID 547785
2-propan-2-ylheptane-1,3,4,5-tetrol
CID 118683322
heptane-1,2,3,4,5-pentol
CID 21365644
(2R,3R,4S,5S)-heptane-1,2,3,4,5-pentol
CID 118101621
(2S,3R)-2-aminopentane-1,3-diol
CID 44561573
(2S,3S)-2-iodopentane-1,3-diol
CID 100997692
3,4-diethylheptane-2,5-diol
CID 86084347
(2S,3S)-2-[(2S)-butan-2-yl]butane-1,3-diol
CID 89307443
2,3-dimethylhexane-1,4-diol
CID 57128275
(2S,3S)-3-ethyl-4-methylpentane-1,2-diol
CID 15101929

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)pentane-1,1,3-triol?
The IUPAC name of 2-(hydroxymethyl)pentane-1,1,3-triol (CID 174486328) is 2-(hydroxymethyl)pentane-1,1,3-triol.
What is the SMILES notation for 2-(hydroxymethyl)pentane-1,1,3-triol?
The canonical SMILES for 2-(hydroxymethyl)pentane-1,1,3-triol is CCC(O)C(CO)C(O)O.
What is the InChIKey of 2-(hydroxymethyl)pentane-1,1,3-triol?
The InChIKey is YAOQUOAWWHBWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O4/c1-2-5(8)4(3-7)6(9)10/h4-10H,2-3H2,1H3.
What are the key properties of 2-(hydroxymethyl)pentane-1,1,3-triol?
2-(hydroxymethyl)pentane-1,1,3-triol has a molecular weight of 150.17 g/mol, XLogP of -1.32, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)pentane-1,1,3-triol is sourced from PubChem (CID 174486328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).