ethane;2-(hydroxymethyl)pentane-1,2,5-triol

C8H20O4 — CID 175523236

IUPACethane;2-(hydroxymethyl)pentane-1,2,5-triol
SMILESCC.OCCCC(O)(CO)CO
InChIInChI=1S/C6H14O4.C2H6/c7-3-1-2-6(10,4-8)5-9;1-2/h7-10H,1-5H2;1-2H3
InChIKeyOBYLTYXHWYGBRR-UHFFFAOYSA-N
MW180.24 g/mol
LogP-0.50
Rot. Bonds5

About ethane;2-(hydroxymethyl)pentane-1,2,5-triol

ethane;2-(hydroxymethyl)pentane-1,2,5-triol (PubChem CID 175523236) has the molecular formula C8H20O4 and a molecular weight of 180.24 g/mol. Its IUPAC name is ethane;2-(hydroxymethyl)pentane-1,2,5-triol.

Molecular Properties

Compound Nameethane;2-(hydroxymethyl)pentane-1,2,5-triol
PubChem CID175523236
Molecular FormulaC8H20O4
Molecular Weight180.24 g/mol
Exact Mass180.14
IUPAC Nameethane;2-(hydroxymethyl)pentane-1,2,5-triol
SMILESCC.OCCCC(O)(CO)CO
InChIInChI=1S/C6H14O4.C2H6/c7-3-1-2-6(10,4-8)5-9;1-2/h7-10H,1-5H2;1-2H3
InChIKeyOBYLTYXHWYGBRR-UHFFFAOYSA-N
XLogP-0.50
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.24
LogP ≤ 5-0.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-heptylhexane-1,2,6-triol
CID 22481106
12-propylpentadecane-1,12-diol
CID 146590856
4-decyltetradecane-1,4-diol
CID 170650453
2-(2-bromoethyl)propane-1,2,3-triol
CID 87362264
5-ethylnonane-1,5-diol
CID 87121663
2-butyltetradecane-1,2-diol
CID 88924076
2-(hydroxymethyl)-2-methylpentane-1,5-diol
CID 59271141
(2S)-2-(chloromethyl)tridecane-1,2-diol
CID 11265568
(2S)-2-(chloromethyl)hexadecane-1,2-diol
CID 13226351
2-propyloctane-1,2-diol
CID 88923937
2,2-bis(hydroxymethyl)pentane-1,5-diol
CID 22166298
4,4,5-trimethylhexane-1,5-diol
CID 161320842

Frequently Asked Questions

What is the IUPAC name of ethane;2-(hydroxymethyl)pentane-1,2,5-triol?
The IUPAC name of ethane;2-(hydroxymethyl)pentane-1,2,5-triol (CID 175523236) is ethane;2-(hydroxymethyl)pentane-1,2,5-triol.
What is the SMILES notation for ethane;2-(hydroxymethyl)pentane-1,2,5-triol?
The canonical SMILES for ethane;2-(hydroxymethyl)pentane-1,2,5-triol is CC.OCCCC(O)(CO)CO.
What is the InChIKey of ethane;2-(hydroxymethyl)pentane-1,2,5-triol?
The InChIKey is OBYLTYXHWYGBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O4.C2H6/c7-3-1-2-6(10,4-8)5-9;1-2/h7-10H,1-5H2;1-2H3.
What are the key properties of ethane;2-(hydroxymethyl)pentane-1,2,5-triol?
ethane;2-(hydroxymethyl)pentane-1,2,5-triol has a molecular weight of 180.24 g/mol, XLogP of -0.50, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(hydroxymethyl)pentane-1,2,5-triol is sourced from PubChem (CID 175523236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).