2,2-bis(hydroxymethyl)pentane-1,3-diol

C7H16O4 — CID 23108303

IUPAC2,2-bis(hydroxymethyl)pentane-1,3-diol
SMILESCCC(O)C(CO)(CO)CO
InChIInChI=1S/C7H16O4/c1-2-6(11)7(3-8,4-9)5-10/h6,8-11H,2-5H2,1H3
InChIKeyXYHIONHAPIITKV-UHFFFAOYSA-N
MW164.20 g/mol
LogP-1.28
Rot. Bonds5

About 2,2-bis(hydroxymethyl)pentane-1,3-diol

2,2-bis(hydroxymethyl)pentane-1,3-diol (PubChem CID 23108303) has the molecular formula C7H16O4 and a molecular weight of 164.20 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)pentane-1,3-diol.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)pentane-1,3-diol
PubChem CID23108303
Molecular FormulaC7H16O4
Molecular Weight164.20 g/mol
Exact Mass164.10
IUPAC Name2,2-bis(hydroxymethyl)pentane-1,3-diol
SMILESCCC(O)C(CO)(CO)CO
InChIInChI=1S/C7H16O4/c1-2-6(11)7(3-8,4-9)5-10/h6,8-11H,2-5H2,1H3
InChIKeyXYHIONHAPIITKV-UHFFFAOYSA-N
XLogP-1.28
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 5-1.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-2-(hydroxymethyl)pentane-1,3-diol
CID 54221032
2-butyl-2-ethylpentane-1,3-diol
CID 18330697
3,3-bis(hydroxymethyl)butane-1,2,4-triol
CID 87545597
2-aminopentane-1,2,3-triol
CID 118484308
2,2-diethylhexane-1,3-diol
CID 19373836
1-ethoxy-2,2-bis(hydroxymethyl)propane-1,3-diol
CID 135188098
2-butyl-2-methylpentane-1,3-diol
CID 14742514
2-ethyl-3-hydroxy-2-(hydroxymethyl)pentanoic acid
CID 57219693
2-(1-hydroxypropylamino)-2-methylpropane-1,3-diol
CID 87771236
2-(1-ethoxypropyl)-2-(hydroxymethyl)propane-1,3-diol
CID 18426421
ethane;2-(hydroxymethyl)-2-(1-hydroxypropylamino)propane-1,3-diol
CID 156729791
2,2-bis(hydroxymethyl)hexadecane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
CID 162048403

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)pentane-1,3-diol?
The IUPAC name of 2,2-bis(hydroxymethyl)pentane-1,3-diol (CID 23108303) is 2,2-bis(hydroxymethyl)pentane-1,3-diol.
What is the SMILES notation for 2,2-bis(hydroxymethyl)pentane-1,3-diol?
The canonical SMILES for 2,2-bis(hydroxymethyl)pentane-1,3-diol is CCC(O)C(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)pentane-1,3-diol?
The InChIKey is XYHIONHAPIITKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O4/c1-2-6(11)7(3-8,4-9)5-10/h6,8-11H,2-5H2,1H3.
What are the key properties of 2,2-bis(hydroxymethyl)pentane-1,3-diol?
2,2-bis(hydroxymethyl)pentane-1,3-diol has a molecular weight of 164.20 g/mol, XLogP of -1.28, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)pentane-1,3-diol is sourced from PubChem (CID 23108303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).