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

C5H12O6 — CID 139890628

IUPAC2-(hydroxymethyl)butane-1,1,1,2,4-pentol
SMILESOCCC(O)(CO)C(O)(O)O
InChIInChI=1S/C5H12O6/c6-2-1-4(8,3-7)5(9,10)11/h6-11H,1-3H2
InChIKeyKBPXZSBOMCXQBL-UHFFFAOYSA-N
MW168.14 g/mol
LogP-3.28
Rot. Bonds4

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

2-(hydroxymethyl)butane-1,1,1,2,4-pentol (PubChem CID 139890628) has the molecular formula C5H12O6 and a molecular weight of 168.14 g/mol. Its IUPAC name is 2-(hydroxymethyl)butane-1,1,1,2,4-pentol.

Molecular Properties

Compound Name2-(hydroxymethyl)butane-1,1,1,2,4-pentol
PubChem CID139890628
Molecular FormulaC5H12O6
Molecular Weight168.14 g/mol
Exact Mass168.06
IUPAC Name2-(hydroxymethyl)butane-1,1,1,2,4-pentol
SMILESOCCC(O)(CO)C(O)(O)O
InChIInChI=1S/C5H12O6/c6-2-1-4(8,3-7)5(9,10)11/h6-11H,1-3H2
InChIKeyKBPXZSBOMCXQBL-UHFFFAOYSA-N
XLogP-3.28
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500168.14
LogP ≤ 5-3.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,4-diethylhexane-1,3,4-triol
CID 141316281
ethane-1,2-diol;ethane-1,1,1,2,2,2-hexol
CID 174329815
3-(2-hydroxyethyl)pentane-1,3,5-triol;phosphane
CID 146422002
2,4-bis(hydroxymethyl)-3-methyl-3-(1,2,3-trihydroxypropan-2-yl)pentane-1,2,4,5-tetrol
CID 175345676
1-aminopropane-1,1,3-triol
CID 54460463
ethane;2-(hydroxymethyl)pentane-1,2,5-triol
CID 175523236
2,3-bis(prop-2-ynyl)hex-5-yne-1,2,3-triol
CID 175708652
ethane-1,2-diol;3-methylbutane-1,3-diol
CID 174420399
2,2-bis(hydroxymethyl)pentane-1,5-diol
CID 22166298
3-amino-2,3-bis(hydroxymethyl)butane-1,2,4-triol
CID 88601878
3-tritylpentane-1,3,5-triol
CID 139808221
2,3-dipentyloctane-1,2,3-triol
CID 87058897

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)butane-1,1,1,2,4-pentol?
The IUPAC name of 2-(hydroxymethyl)butane-1,1,1,2,4-pentol (CID 139890628) is 2-(hydroxymethyl)butane-1,1,1,2,4-pentol.
What is the SMILES notation for 2-(hydroxymethyl)butane-1,1,1,2,4-pentol?
The canonical SMILES for 2-(hydroxymethyl)butane-1,1,1,2,4-pentol is OCCC(O)(CO)C(O)(O)O.
What is the InChIKey of 2-(hydroxymethyl)butane-1,1,1,2,4-pentol?
The InChIKey is KBPXZSBOMCXQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O6/c6-2-1-4(8,3-7)5(9,10)11/h6-11H,1-3H2.
What are the key properties of 2-(hydroxymethyl)butane-1,1,1,2,4-pentol?
2-(hydroxymethyl)butane-1,1,1,2,4-pentol has a molecular weight of 168.14 g/mol, XLogP of -3.28, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)butane-1,1,1,2,4-pentol is sourced from PubChem (CID 139890628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).